3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 772745
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)NCCc2ccccc2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)NCCc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C22H30N4O/c1-25(17-13-20-10-5-6-14-23-20)21-11-7-16-26(18-21)22(27)24-15-12-19-8-3-2-4-9-19/h2-6,8-10,14,21H,7,11-13,15-18H2,1H3,(H,24,27)
• InChIKey: OPZLFQHTENWFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-{methyl[2-(2-pyridinyl)ethyl]amino}-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.352672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27080092
• LogD (pH = 7.4): 1.4831206
• Log P: 2.629823
• 摩尔折射率: 109.0635 cm^3
• 极化性: 42.357452 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.59
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7