N-ethyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 463617
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c(ncs1)C
• Canonical SMILES: CCN(C(=O)c1scnc1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H31N3OS/c1-4-25(22(26)21-18(3)23-16-27-21)15-19-9-12-24(13-10-19)14-11-20-8-6-5-7-17(20)2/h5-8,16,19H,4,9-15H2,1-3H3
• InChIKey: KTQJOAKWBBNNCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24492387
• LogD (pH = 7.4): 1.6838448
• Log P: 3.5646112
• 摩尔折射率: 113.9403 cm^3
• 极化性: 43.20467 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6