5-chloro-2-methoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 405388
• 分子式: C24H33ClN2O3
• 平均质量: 432.98342
• 单一同位素质量: 432.21797061
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cc(OC)c(cc1Cl)O)C
• InChI: InChI=1S/C24H33ClN2O3/c1-26(17-20-13-24(30-3)23(28)14-22(20)25)15-19-5-4-11-27(16-19)12-10-18-6-8-21(29-2)9-7-18/h6-9,13-14,19,28H,4-5,10-12,15-17H2,1-3H3
• InChIKey: OJCZAMAUSOTESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 5-chloro-2-methoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 5-chloro-2-methoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.028257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.100770414
• LogD (pH = 7.4): 2.140761
• Log P: 3.4753969
• 摩尔折射率: 123.8507 cm^3
• 极化性: 48.085125 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: 4.79
• LOG S: -3.31
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7