N-cyclohexyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 571326
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C25H39N3O/c29-25(26-23-11-5-2-6-12-23)22-10-7-16-28(20-22)24-14-18-27(19-15-24)17-13-21-8-3-1-4-9-21/h1,3-4,8-9,22-24H,2,5-7,10-20H2,(H,26,29)
• InChIKey: XVGRSJYBZFHBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclohexyl-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.972346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7361295
• LogD (pH = 7.4): 0.68359965
• Log P: 3.675132
• 摩尔折射率: 120.7678 cm^3
• 极化性: 47.34448 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: 3.9
• LOG S: -4.01
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6