2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 583975
• 分子式: C25H37N3O2S
• 平均质量: 443.64518
• 单一同位素质量: 443.26064844
• SMILES: c1(CC(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)sc(nc1C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cc1sc(nc1C)C)CC(C)C
• InChI: InChI=1S/C25H37N3O2S/c1-18(2)15-28(25(29)14-24-19(3)26-20(4)31-24)16-21-10-12-27(13-11-21)17-22-8-6-7-9-23(22)30-5/h6-9,18,21H,10-17H2,1-5H3
• InChIKey: RPTMBPUVYIXJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79999804
• LogD (pH = 7.4): 2.5666056
• Log P: 3.5955827
• 摩尔折射率: 128.095 cm^3
• 极化性: 49.67295 Å^3
• 极化表面积: 45.67 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: 4.1
• LOG S: -4.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7