N-(4-methoxy-2-methylphenyl)-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 610307
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C21H27N3O3S/c1-14-11-17(27-3)7-8-18(14)23-20(25)9-6-16-5-4-10-24(12-16)21(26)19-13-28-15(2)22-19/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3,(H,23,25)
• InChIKey: QGORFDVNPQENRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0132296
• LogD (pH = 7.4): 3.0132325
• Log P: 3.0132327
• 摩尔折射率: 111.4696 cm^3
• 极化性: 41.817593 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.63
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5