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

• ChemBase编号: 630717
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CNC)CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c1-23-16-21(27)25-14-10-20(11-15-25)26-13-5-8-19(17-26)22(28)24-12-9-18-6-3-2-4-7-18/h2-4,6-7,19-20,23H,5,8-17H2,1H3,(H,24,28)
• InChIKey: WRQIEGMCUYPMEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.753685
• LogD (pH = 7.4): -2.9291103
• Log P: 0.61120635
• 摩尔折射率: 112.1591 cm^3
• 极化性: 43.806004 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7