3,4-dimethoxy-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 672152
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(c(ccn3)OC)OC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H36N4O3/c1-29-21-7-10-24-20(22(21)30-2)17-25-14-8-19(9-15-25)27-13-5-6-18(16-27)23(28)26-11-3-4-12-26/h7,10,18-19H,3-6,8-9,11-17H2,1-2H3
• InChIKey: KFAHGVFLSAOWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3,4-dimethoxy-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1'-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9645927
• LogD (pH = 7.4): -1.7890487
• Log P: 0.76513076
• 摩尔折射率: 117.6836 cm^3
• 极化性: 46.006252 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.83
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6