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

• ChemBase编号: 600935
• 分子式: C24H35N3OS
• 平均质量: 413.6192
• 单一同位素质量: 413.25008376
• SMILES: n1c(c(sc1)CCC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC)C
• Canonical SMILES: CCN(C(=O)CCc1scnc1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H35N3OS/c1-4-27(24(28)10-9-23-20(3)25-18-29-23)17-21-11-14-26(15-12-21)16-13-22-8-6-5-7-19(22)2/h5-8,18,21H,4,9-17H2,1-3H3
• InChIKey: LYHYDPONYYLSGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66933846
• LogD (pH = 7.4): 2.1085746
• Log P: 3.9893453
• 摩尔折射率: 122.7467 cm^3
• 极化性: 47.08915 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8