N-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopentanecarboxamide

• ChemBase编号: 396815
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C(=O)(Nc1ccc(N2CCC(NCc3cc4c(nccc4)cc3)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H32N4O/c32-27(21-4-1-2-5-21)30-24-8-10-25(11-9-24)31-16-13-23(14-17-31)29-19-20-7-12-26-22(18-20)6-3-15-28-26/h3,6-12,15,18,21,23,29H,1-2,4-5,13-14,16-17,19H2,(H,30,32)
• InChIKey: OHSDVSVMNADPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• 别名: N-(4-{4-[(6-quinolinylmethyl)amino]-1-piperidinyl}phenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.287765
• LogD (pH = 7.4): 2.21183
• Log P: 4.5138197
• 摩尔折射率: 130.6411 cm^3
• 极化性: 51.097458 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.07
• LOG S: -6.42
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6