N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 461808
• 分子式: C20H24ClN3O3S
• 平均质量: 421.94086
• 单一同位素质量: 421.12269032
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1csc(n1)C)Cl
• InChI: InChI=1S/C20H24ClN3O3S/c1-13-22-17(12-28-13)20(26)24-9-3-4-14(11-24)5-8-19(25)23-16-10-15(21)6-7-18(16)27-2/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,23,25)
• InChIKey: VNJPSMNSEFJBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.103853
• LogD (pH = 7.4): 3.1038506
• Log P: 3.1038558
• 摩尔折射率: 111.2332 cm^3
• 极化性: 41.965954 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.41
• LOG S: -6.0
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1