N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 363327
• 分子式: C24H35FN4OS
• 平均质量: 446.6243032
• 单一同位素质量: 446.25156098
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1csc(n1)C(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H35FN4OS/c1-18(2)23-26-22(17-31-23)24(30)29(13-12-27(3)4)15-19-8-7-11-28(14-19)16-20-9-5-6-10-21(20)25/h5-6,9-10,17-19H,7-8,11-16H2,1-4H3
• InChIKey: XKROPQPGNHRUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-isopropyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-isopropyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1923366
• LogD (pH = 7.4): 2.3232226
• Log P: 4.0972514
• 摩尔折射率: 126.4267 cm^3
• 极化性: 48.223103 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.38
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7