N-[phenyl(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 635248
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16(2)24-14-10-19(11-15-24)21(25)23-20(17-6-4-3-5-7-17)18-8-12-22-13-9-18/h3-9,12-13,16,19-20H,10-11,14-15H2,1-2H3,(H,23,25)
• InChIKey: KKRDCKDTNRPJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[phenyl(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[phenyl(4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.364186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7362091
• LogD (pH = 7.4): 0.68496716
• Log P: 2.7444375
• 摩尔折射率: 100.9948 cm^3
• 极化性: 39.45811 Å^3
• 极化表面积: 45.23 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: 2.47
• LOG S: -2.47
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5