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

• ChemBase编号: 615313
• 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(CCc3c(OC)cccc3)CCC2)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C27H36N2O2/c1-28(20-24-14-12-23(13-15-24)8-5-6-19-30)21-25-9-7-17-29(22-25)18-16-26-10-3-4-11-27(26)31-2/h3-4,10-15,25,30H,6-7,9,16-22H2,1-2H3
• InChIKey: AUFJYPOUMIDWPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.45
• 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
• Log P: 4.01

JChem

• 摩尔折射率: 127.8046 cm^3
• 极化性: 50.020977 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): -1.2634063
• LogD (pH = 7.4): 1.4224775
• Log P: 4.2942247