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

• ChemBase编号: 549071
• 分子式: C24H35N3O2S
• 平均质量: 429.6186
• 单一同位素质量: 429.24499838
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c(nc(s1)C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1sc(nc1C)C)CC(C)C
• InChI: InChI=1S/C24H35N3O2S/c1-17(2)14-27(24(28)23-18(3)25-19(4)30-23)15-20-10-12-26(13-11-20)16-21-8-6-7-9-22(21)29-5/h6-9,17,20H,10-16H2,1-5H3
• InChIKey: DYCGDHVPBWHFBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82162344
• LogD (pH = 7.4): 2.586463
• Log P: 3.6154172
• 摩尔折射率: 124.0436 cm^3
• 极化性: 47.633896 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6