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

• ChemBase编号: 554777
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: C(#CCCO)c1ccc(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H36N2O2/c1-28(20-25-10-8-23(9-11-25)6-3-4-19-30)21-26-7-5-17-29(22-26)18-16-24-12-14-27(31-2)15-13-24/h8-15,26,30H,4-5,7,16-22H2,1-2H3
• InChIKey: WXGGJWDSPPORQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.2685454
• Log P: 4.2942247
• 摩尔折射率: 127.8046 cm^3
• 极化性: 50.019413 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.596412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.355029

Provided by Chembridge

• Log P: 4.01
• LOG S: -4.29
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 1