1-(pyrrolidin-1-yl)-2-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 476646
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(NCc3cc4c(nccc4)cc3)CC2)cc1
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H32N4O/c32-27(31-14-1-2-15-31)19-21-5-8-25(9-6-21)30-16-11-24(12-17-30)29-20-22-7-10-26-23(18-22)4-3-13-28-26/h3-10,13,18,24,29H,1-2,11-12,14-17,19-20H2
• InChIKey: ANEREQHAACXUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-2-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-2-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)ethanone
• 别名: 1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-N-(6-quinolinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06075019
• LogD (pH = 7.4): 0.9890848
• Log P: 3.291131
• 摩尔折射率: 129.6411 cm^3
• 极化性: 51.10839 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 4.59
• LOG S: -5.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6