N-(3-chloro-4-methoxyphenyl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 714430
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H27ClN4O3/c1-14-11-19(25-15(2)24-14)22(29)27-10-4-5-16(13-27)6-9-21(28)26-17-7-8-20(30-3)18(23)12-17/h7-8,11-12,16H,4-6,9-10,13H2,1-3H3,(H,26,28)
• InChIKey: WYJOKGGCEIBORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9922848
• LogD (pH = 7.4): 2.9923882
• Log P: 2.9923894
• 摩尔折射率: 117.4643 cm^3
• 极化性: 44.15203 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.28
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5