1-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 501018
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-22-14-10-19(11-15-22)23-13-5-8-18(16-23)20(24)21-12-9-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,21,24)
• InChIKey: INUVFTLIHNFMKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.137318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.250814
• LogD (pH = 7.4): -1.0832808
• Log P: 1.8758615
• 摩尔折射率: 99.7536 cm^3
• 极化性: 38.932384 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5