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

• ChemBase编号: 782026
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC(C(=O)NCCNC)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: CNCCNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H36N4O/c1-23-12-13-24-22(27)20-8-5-14-26(18-20)21-10-16-25(17-11-21)15-9-19-6-3-2-4-7-19/h2-4,6-7,20-21,23H,5,8-18H2,1H3,(H,24,27)
• InChIKey: SIDXCMLWCRLCAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.043625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.0903263
• LogD (pH = 7.4): -3.6877444
• Log P: 1.511458
• 摩尔折射率: 112.478 cm^3
• 极化性: 44.06787 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.57
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8