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

• ChemBase编号: 618273
• 分子式: C24H33N3OS
• 平均质量: 411.60332
• 单一同位素质量: 411.23443369
• SMILES: C(=O)(c1ncsc1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cscn1)C1CCCC1
• InChI: InChI=1S/C24H33N3OS/c1-19-6-2-3-7-21(19)12-15-26-13-10-20(11-14-26)16-27(22-8-4-5-9-22)24(28)23-17-29-18-25-23/h2-3,6-7,17-18,20,22H,4-5,8-16H2,1H3
• InChIKey: PJMHEBIGIFLHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-cyclopentyl-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): 1.3648722
• LogD (pH = 7.4): 2.8037798
• Log P: 4.684546
• 摩尔折射率: 120.8573 cm^3
• 极化性: 46.239292 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: 4.03
• LOG S: -4.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7