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

• ChemBase编号: 842564
• 分子式: C27H36N2O
• 平均质量: 404.58754
• 单一同位素质量: 404.28276378
• SMILES: C(#Cc1ccc(CN(CC2CCN(CC2)C)CCc2ccccc2)cc1)C(O)(C)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1ccc(cc1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C27H36N2O/c1-27(2,30)17-13-24-9-11-25(12-10-24)21-29(20-16-23-7-5-4-6-8-23)22-26-14-18-28(3)19-15-26/h4-12,26,30H,14-16,18-22H2,1-3H3
• InChIKey: JLLBMGGGJCNDDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.716164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9512776
• LogD (pH = 7.4): 0.19641793
• Log P: 4.8188295
• 摩尔折射率: 125.7422 cm^3
• 极化性: 49.381546 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 4.27
• LOG S: -5.0
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9