2-chloro-4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-6-methoxyphenol

• ChemBase编号: 425446
• 分子式: C23H30ClFN2O2
• 平均质量: 420.9479032
• 单一同位素质量: 420.19798411
• SMILES: c1(c(cc(cc1OC)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C)Cl)O
• Canonical SMILES: COc1cc(CN(CC2CCN(CC2)CCc2cccc(c2)F)C)cc(c1O)Cl
• InChI: InChI=1S/C23H30ClFN2O2/c1-26(16-19-13-21(24)23(28)22(14-19)29-2)15-18-7-10-27(11-8-18)9-6-17-4-3-5-20(25)12-17/h3-5,12-14,18,28H,6-11,15-16H2,1-2H3
• InChIKey: IPOIMCWMWVXMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 7.904741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3349708
• LogD (pH = 7.4): 1.9057895
• Log P: 3.5151587
• 摩尔折射率: 117.7027 cm^3
• 极化性: 45.245895 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.08
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7