1-cyclohexyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 841845
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(CCC(C(=O)NCc2ccc(CN3CCCC3)cc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C24H37N3O/c28-24(22-12-16-27(17-13-22)23-6-2-1-3-7-23)25-18-20-8-10-21(11-9-20)19-26-14-4-5-15-26/h8-11,22-23H,1-7,12-19H2,(H,25,28)
• InChIKey: AVMUPPIYPLWHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[4-(1-pyrrolidinylmethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.952058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.267385
• LogD (pH = 7.4): -1.0631821
• Log P: 3.5509515
• 摩尔折射率: 116.7994 cm^3
• 极化性: 45.57025 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: 3.37
• LOG S: -4.87
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6