[1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol

• ChemBase编号: 700916
• 分子式: C20H36N2O3
• 平均质量: 352.51144
• 单一同位素质量: 352.27259302
• SMILES: N1(C(=O)C2CCC2)CCC(N2CC(CO)(CCC2)CCCOC)CC1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H36N2O3/c1-25-14-4-10-20(16-23)9-3-11-22(15-20)18-7-12-21(13-8-18)19(24)17-5-2-6-17/h17-18,23H,2-16H2,1H3
• InChIKey: LCYFWDIYRSDQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• 别名: [1'-(cyclobutylcarbonyl)-3-(3-methoxypropyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2575328
• LogD (pH = 7.4): -0.8458484
• Log P: 1.0763887
• 摩尔折射率: 100.3789 cm^3
• 极化性: 39.42733 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7