N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 744958
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20(19-9-4-11-22-15-19)24-14-18-8-5-13-25(16-18)21(27)23-12-10-17-6-2-1-3-7-17/h1-4,6-7,9,11,15,18H,5,8,10,12-14,16H2,(H,23,27)(H,24,26)
• InChIKey: UOYFVPHKMNWCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-[(1-{[(2-phenylethyl)amino]carbonyl}-3-piperidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.8176365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4839069
• LogD (pH = 7.4): 1.4889476
• Log P: 1.4890126
• 摩尔折射率: 105.2587 cm^3
• 极化性: 40.047256 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.34
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6