2-cyclopropyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 483665
• Molecular Formular: C29H33N3O2S
• Molecular Mass: 487.65622
• Monoisotopic Mass: 487.22934831
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1cccs1)C1CC1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H33N3O2S/c1-20-17-26(33)27(28(22-8-9-22)32(20)19-25-7-4-16-35-25)29(34)31-14-12-30(13-15-31)24-11-10-21-5-2-3-6-23(21)18-24/h2-7,16-17,22,24H,8-15,18-19H2,1H3
• InChIKey: DVZLONKJGLLUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-cyclopropyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)pyridin-4-one
• Synonyms: 2-cyclopropyl-6-methyl-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1-(2-thienylmethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1283195
• LogD (pH = 7.4): 4.570608
• Log P: 4.7541995
• Molar Refractivity: 143.9336 cm^3
• Polarizability: 53.951973 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -5.01
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5