1-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}piperidine-3-carboxamide

• ChemBase编号: 625167
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(Nc1c(C(=O)NCc2ncccc2)cccc1)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H24N4O2/c1-24-12-6-7-15(14-24)19(25)23-18-10-3-2-9-17(18)20(26)22-13-16-8-4-5-11-21-16/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: SUKUUBGWBFMGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}piperidine-3-carboxamide
• 别名: 1-methyl-N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.488791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.017965
• LogD (pH = 7.4): 0.6229849
• Log P: 2.1660783
• 摩尔折射率: 102.4019 cm^3
• 极化性: 38.57999 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.06
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5