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

• ChemBase编号: 366121
• 分子式: C23H30ClFN2O2
• 平均质量: 420.9479032
• 单一同位素质量: 420.19798411
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: COc1cc(CN(CC2CCCN(C2)CCc2ccc(cc2)F)C)c(cc1O)Cl
• InChI: InChI=1S/C23H30ClFN2O2/c1-26(16-19-12-23(29-2)22(28)13-21(19)24)14-18-4-3-10-27(15-18)11-9-17-5-7-20(25)8-6-17/h5-8,12-13,18,28H,3-4,9-11,14-16H2,1-2H3
• InChIKey: LXLBVYFWVQXTJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.998099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22119957
• LogD (pH = 7.4): 2.538044
• Log P: 3.8560135
• 摩尔折射率: 117.6039 cm^3
• 极化性: 45.223522 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: 4.84
• LOG S: -3.82
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7