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

• ChemBase编号: 604003
• 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(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c1-23-21(27)17-25-14-10-20(11-15-25)26-13-5-8-19(16-26)22(28)24-12-9-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)(H,24,28)
• InChIKey: HNBSETAUWUAWEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.664657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1802173
• LogD (pH = 7.4): -1.9303664
• Log P: 0.7705782
• 摩尔折射率: 112.5571 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: 1.74
• LOG S: -3.5
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7