N-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 762080
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(CC1)CC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCCC1)NCc1ccccc1
• InChI: InChI=1S/C24H37N3O/c28-24(25-17-20-7-2-1-3-8-20)22-11-6-14-27(19-22)23-12-15-26(16-13-23)18-21-9-4-5-10-21/h1-3,7-8,21-23H,4-6,9-19H2,(H,25,28)
• InChIKey: FUXOBWAKANHNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-1'-(cyclopentylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8140135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6843174
• LogD (pH = 7.4): -0.38272578
• Log P: 3.2569149
• 摩尔折射率: 116.1426 cm^3
• 极化性: 45.575314 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.62
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6