N-(5-chloro-2-methoxyphenyl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 860840
• 分子式: C21H29ClN4O2S
• 平均质量: 436.99856
• 单一同位素质量: 436.16997487
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)N(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1cnc(s1)N(C)C)Cl
• InChI: InChI=1S/C21H29ClN4O2S/c1-25(2)21-23-12-17(29-21)14-26-10-4-5-15(13-26)6-9-20(27)24-18-11-16(22)7-8-19(18)28-3/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: UMHHIFHIDJJKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3025055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4355853
• LogD (pH = 7.4): 3.2066905
• Log P: 4.1630783
• 摩尔折射率: 120.5214 cm^3
• 极化性: 45.487286 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6