N-ethyl-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide

• ChemBase编号: 568702
• 分子式: C29H38N2O2
• 平均质量: 446.62422
• 单一同位素质量: 446.29332847
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C#CC(O)(C)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C29H38N2O2/c1-5-31(28(32)27-12-8-10-24(21-27)13-17-29(3,4)33)22-25-14-18-30(19-15-25)20-16-26-11-7-6-9-23(26)2/h6-12,21,25,33H,5,14-16,18-20,22H2,1-4H3
• InChIKey: BFAOIAZMCITDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: N-ethyl-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• 别名: N-ethyl-3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.712758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7259814
• LogD (pH = 7.4): 3.1648884
• Log P: 5.045655
• 摩尔折射率: 135.8611 cm^3
• 极化性: 52.40097 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -7.03
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8