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

• ChemBase编号: 643704
• 分子式: C23H34N4O3S
• 平均质量: 446.60606
• 单一同位素质量: 446.23516197
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C23H34N4O3S/c1-26(2)23-25-14-20(31-23)16-27-11-5-6-17(15-27)7-10-22(28)24-13-18-8-9-19(29-3)12-21(18)30-4/h8-9,12,14,17H,5-7,10-11,13,15-16H2,1-4H3,(H,24,28)
• InChIKey: YCKHEYLPZRZNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3807732
• LogD (pH = 7.4): 2.1518836
• Log P: 3.1082673
• 摩尔折射率: 125.234 cm^3
• 极化性: 47.97694 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.26
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7