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

• ChemBase编号: 852584
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cnc(s2)N(C)C)cc(c1)OC
• InChI: InChI=1S/C22H32N4O3S/c1-25(2)22-23-13-20(30-22)15-26-9-5-6-16(14-26)7-8-21(27)24-17-10-18(28-3)12-19(11-17)29-4/h10-13,16H,5-9,14-15H2,1-4H3,(H,24,27)
• InChIKey: ZTORBCGENKERTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6738687
• LogD (pH = 7.4): 2.4449787
• Log P: 3.4013624
• 摩尔折射率: 122.1798 cm^3
• 极化性: 46.131023 Å^3
• 极化表面积: 66.93 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: 3.36
• LOG S: -4.87
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6