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

• ChemBase编号: 535105
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C1(C(=O)N(CCNC)C)CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: CNCCN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H38N4O/c1-24-13-18-25(2)23(28)21-9-6-14-27(19-21)22-11-16-26(17-12-22)15-10-20-7-4-3-5-8-20/h3-5,7-8,21-22,24H,6,9-19H2,1-2H3
• InChIKey: IQEHYTYLUSDNFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.8824615
• LogD (pH = 7.4): -3.472625
• Log P: 1.7351341
• 摩尔折射率: 117.3747 cm^3
• 极化性: 45.91301 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.1
• LOG S: -3.81
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8