1-({4-[(5-methylpyridin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 429013
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(Nc1cc(cnc1)C)c1ccc(CN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: Cc1cncc(c1)NC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H24N4O2/c1-14-9-18(11-22-10-14)23-20(26)16-6-4-15(5-7-16)12-24-8-2-3-17(13-24)19(21)25/h4-7,9-11,17H,2-3,8,12-13H2,1H3,(H2,21,25)(H,23,26)
• InChIKey: YUNUZLJIIVJMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(5-methylpyridin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(5-methylpyridin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(4-{[(5-methylpyridin-3-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.904067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4767396
• LogD (pH = 7.4): 0.25567532
• Log P: 1.7243519
• 摩尔折射率: 103.0686 cm^3
• 极化性: 38.695 Å^3
• 极化表面积: 88.32 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: 1.98
• LOG S: -3.46
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5