N-[2-(methylsulfanyl)ethyl]-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 775192
• 分子式: C23H37N3OS
• 平均质量: 403.62438
• 单一同位素质量: 403.26573382
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCCSC)CC1
• Canonical SMILES: CSCCNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H37N3OS/c1-28-19-13-24-23(27)21-9-17-26(18-10-21)22-11-15-25(16-12-22)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,21-22H,5,8-19H2,1H3,(H,24,27)
• InChIKey: YKPBVQXIFJNWKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9765005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5337882
• LogD (pH = 7.4): -0.01620605
• Log P: 2.9568918
• 摩尔折射率: 121.6345 cm^3
• 极化性: 47.44414 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.0
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8