1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 584634
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCC(CC1)N1CCCC(C1)O)OC
• InChI: InChI=1S/C20H32N2O3S/c1-24-18-12-20(26-3)19(25-2)11-15(18)13-21-9-6-16(7-10-21)22-8-4-5-17(23)14-22/h11-12,16-17,23H,4-10,13-14H2,1-3H3
• InChIKey: JRHRMQCCHVRKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-[2,5-dimethoxy-4-(methylthio)benzyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9458011
• LogD (pH = 7.4): -0.36938122
• Log P: 2.0297859
• 摩尔折射率: 109.2406 cm^3
• 极化性: 42.72104 Å^3
• 极化表面积: 45.17 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: 2.3
• LOG S: -2.93
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6