7-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase ID: 702792
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c2[nH]ccc2ccc1
• Canonical SMILES: O=C(c1cccc2c1[nH]cc2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O/c27-23(21-7-3-6-18-10-11-24-22(18)21)26-14-12-25(13-15-26)20-9-8-17-4-1-2-5-19(17)16-20/h1-7,10-11,20,24H,8-9,12-16H2
• InChIKey: BKRNRHGIBDGDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 7-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indole
• Synonyms: 7-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.858355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5213475
• LogD (pH = 7.4): 3.246336
• Log P: 3.7744784
• Molar Refractivity: 109.0148 cm^3
• Polarizability: 42.659172 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.25
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2