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

• ChemBase编号: 757448
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C20H25ClN2O3/c1-25-17-7-5-15(6-8-17)22-16-4-3-9-23(13-16)12-14-10-20(26-2)19(24)11-18(14)21/h5-8,10-11,16,22,24H,3-4,9,12-13H2,1-2H3
• InChIKey: SDYZWYMNLQJXRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.177683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6297946
• LogD (pH = 7.4): 3.2679136
• Log P: 3.4871352
• 摩尔折射率: 105.8068 cm^3
• 极化性: 40.414623 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.4
• LOG S: -3.65
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 4