2-(cyclopentylmethyl)-1-(2-methoxyethyl)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 741689
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C27H37N3O4/c1-20-17-25(31)26(24(30(20)15-16-33-2)18-21-7-4-5-8-21)27(32)29-13-11-28(12-14-29)22-9-6-10-23(19-22)34-3/h6,9-10,17,19,21H,4-5,7-8,11-16,18H2,1-3H3
• InChIKey: DDABYLQNISWELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methylpyridin-4-one
• Synonyms: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-3-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-6-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5013773
• LogD (pH = 7.4): 3.501708
• Log P: 3.5017123
• Molar Refractivity: 137.3679 cm^3
• Polarizability: 51.26098 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -4.02
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6