2-chloro-6-methoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 336505
• 分子式: C24H33ClN2O3
• 平均质量: 432.98342
• 单一同位素质量: 432.21797061
• SMILES: c1(c(cc(cc1OC)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C)Cl)O
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cc(Cl)c(c(c1)OC)O)C
• InChI: InChI=1S/C24H33ClN2O3/c1-26(17-20-14-22(25)24(28)23(15-20)30-3)16-19-9-12-27(13-10-19)11-8-18-4-6-21(29-2)7-5-18/h4-7,14-15,19,28H,8-13,16-17H2,1-3H3
• InChIKey: DJWISZYNNRCGGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.895645
• LogD (pH = 7.4): 1.20827
• Log P: 3.0706477
• 摩尔折射率: 123.9495 cm^3
• 极化性: 48.107403 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.57
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7