1-({3-[(2,4,6-trimethylpyridin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 450797
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N(c1c(nc(cc1C)C)C)C(=O)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)c1cccc(c1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C22H28N4O2/c1-14-10-15(2)24-16(3)20(14)25-22(28)18-7-4-6-17(11-18)12-26-9-5-8-19(13-26)21(23)27/h4,6-7,10-11,19H,5,8-9,12-13H2,1-3H3,(H2,23,27)(H,25,28)
• InChIKey: ABAKFIAEPBSPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2,4,6-trimethylpyridin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({3-[(2,4,6-trimethylpyridin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(3-{[(2,4,6-trimethylpyridin-3-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9022167
• LogD (pH = 7.4): 0.9577878
• Log P: 1.9870921
• 摩尔折射率: 112.2516 cm^3
• 极化性: 42.224083 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: 1.68
• LOG S: -3.41
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5