2-methyl-4-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol

• ChemBase编号: 768627
• 分子式: C26H34N2O
• 平均质量: 390.56096
• 单一同位素质量: 390.26711372
• SMILES: C(#Cc1ccc(CN2CC(N(CCc3ccccc3)C)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C26H34N2O/c1-26(2,29)17-15-23-11-13-24(14-12-23)20-28-18-7-10-25(21-28)27(3)19-16-22-8-5-4-6-9-22/h4-6,8-9,11-14,25,29H,7,10,16,18-21H2,1-3H3
• InChIKey: NUEHCNBWGRBQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol
• 别名: 2-methyl-4-[4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.716018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0880383
• LogD (pH = 7.4): 2.5158944
• Log P: 4.815632
• 摩尔折射率: 120.7034 cm^3
• 极化性: 47.53488 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.07
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8