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

• ChemBase编号: 385527
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCCC2)c(cc1O)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-22-17-9-13(15(18)10-16(17)21)11-19-6-4-5-14(12-19)20-7-2-3-8-20/h9-10,14,21H,2-8,11-12H2,1H3
• InChIKey: BMKGWQLPKBPMHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.023541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51851416
• LogD (pH = 7.4): 0.5896484
• Log P: 1.8986093
• 摩尔折射率: 90.6209 cm^3
• 极化性: 35.3243 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -1.87
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3