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

• ChemBase编号: 650457
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: c1(c(c(OC)ccc1)O)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1O)CN(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H31ClN2O2/c1-25(17-20-4-3-5-22(28-2)23(20)27)16-19-11-14-26(15-12-19)13-10-18-6-8-21(24)9-7-18/h3-9,19,27H,10-17H2,1-2H3
• InChIKey: YSJXSZUFSYXOCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.217636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.956239
• LogD (pH = 7.4): 0.9124274
• Log P: 3.2940838
• 摩尔折射率: 117.4863 cm^3
• 极化性: 45.56739 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: 4.42
• LOG S: -3.54
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7