2-{4-[4-(benzylamino)piperidin-1-yl]phenyl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 446854
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(NCc3ccccc3)CC2)cc1
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N1CCC(CC1)NCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c28-24(27-14-4-5-15-27)18-20-8-10-23(11-9-20)26-16-12-22(13-17-26)25-19-21-6-2-1-3-7-21/h1-3,6-11,22,25H,4-5,12-19H2
• InChIKey: KAZBQZZIHQPUGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07820866
• LogD (pH = 7.4): 0.831496
• Log P: 3.1334763
• 摩尔折射率: 115.7198 cm^3
• 极化性: 44.463127 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6