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

• ChemBase编号: 416220
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: C(#CCCO)c1ccc(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H36N2O2/c1-28(21-25-8-6-23(7-9-25)5-3-4-20-30)22-26-15-18-29(19-16-26)17-14-24-10-12-27(31-2)13-11-24/h6-13,26,30H,4,14-22H2,1-2H3
• InChIKey: LOFRQWDSVMMGKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.306568
• LogD (pH = 7.4): 0.40289423
• Log P: 4.252668
• 摩尔折射率: 127.9034 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• 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