N-(2,4-dimethoxyphenyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 475698
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: n1c(csc1CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C23H33N3O3S/c1-16(2)20-15-30-23(25-20)14-26-11-9-17(10-12-26)5-8-22(27)24-19-7-6-18(28-3)13-21(19)29-4/h6-7,13,15-17H,5,8-12,14H2,1-4H3,(H,24,27)
• InChIKey: NCKKRHMLQNIHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.809388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6561359
• LogD (pH = 7.4): 3.364185
• Log P: 3.8467343
• 摩尔折射率: 121.6907 cm^3
• 极化性: 46.747726 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.78
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6