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

• ChemBase编号: 443985
• 分子式: C25H35N3OS
• 平均质量: 425.6299
• 单一同位素质量: 425.25008376
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H35N3OS/c1-19-7-3-4-8-22(19)13-16-27-14-11-21(12-15-27)17-28(23-9-5-6-10-23)25(29)24-18-30-20(2)26-24/h3-4,7-8,18,21,23H,5-6,9-17H2,1-2H3
• InChIKey: RVESNCIJVVOKNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4879344
• LogD (pH = 7.4): 2.9268444
• Log P: 4.8076105
• 摩尔折射率: 125.298 cm^3
• 极化性: 47.9996 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: 4.36
• LOG S: -4.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7