1-(2-aminopyridine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 536798
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C25H26N4O2/c1-17-5-2-6-18(13-17)19-7-3-9-22(14-19)28-24(30)21-8-4-12-29(16-21)25(31)20-10-11-27-23(26)15-20/h2-3,5-7,9-11,13-15,21H,4,8,12,16H2,1H3,(H2,26,27)(H,28,30)
• InChIKey: DGEOCBBXSGFKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminopyridine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-aminopyridine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-aminoisonicotinoyl)-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.521736
• LogD (pH = 7.4): 3.6412866
• Log P: 3.6430643
• 摩尔折射率: 124.4694 cm^3
• 极化性: 47.23618 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -6.39
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4