3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 753488
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H32N4O2S/c1-16-12-18(28-4)8-9-20(16)24-21(27)10-7-17-6-5-11-26(14-17)15-19-13-23-22(29-19)25(2)3/h8-9,12-13,17H,5-7,10-11,14-15H2,1-4H3,(H,24,27)
• InChIKey: QFHZQBJTRJMALG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3449613
• LogD (pH = 7.4): 3.1160717
• Log P: 4.0724554
• 摩尔折射率: 120.7578 cm^3
• 极化性: 45.364765 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: 3.18
• LOG S: -4.64
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6