2-chloro-6-methoxy-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol

• ChemBase编号: 378851
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c1(c(cc(cc1OC)CN1CC(OCc2cnccc2)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)OCc2cccnc2)cc(c1O)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-24-18-9-15(8-17(20)19(18)23)11-22-7-3-5-16(12-22)25-13-14-4-2-6-21-10-14/h2,4,6,8-10,16,23H,3,5,7,11-13H2,1H3
• InChIKey: CQJHHOYWUFCXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.504511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2190884
• LogD (pH = 7.4): 2.7246706
• Log P: 2.790841
• 摩尔折射率: 98.56 cm^3
• 极化性: 38.414364 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.44
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6