1-(4-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 683605
• 分子式: C24H34N2OS
• 平均质量: 398.60456
• 单一同位素质量: 398.23918472
• SMILES: c1(scc(c1)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC)C(=O)C
• Canonical SMILES: CCN(Cc1csc(c1)C(=O)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N2OS/c1-4-25(17-22-15-24(20(3)27)28-18-22)16-21-9-12-26(13-10-21)14-11-23-8-6-5-7-19(23)2/h5-8,15,18,21H,4,9-14,16-17H2,1-3H3
• InChIKey: JSIVWQNUBHZKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913763
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1538594
• LogD (pH = 7.4): 1.8555427
• Log P: 4.755942
• 摩尔折射率: 121.3199 cm^3
• 极化性: 46.610405 Å^3
• 极化表面积: 23.55 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: 4.77
• LOG S: -3.71
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8