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

• ChemBase编号: 600395
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: C(=O)(N1CCC(N2CC(CO)(CCC2)CCCOC)CC1)C1CC1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H34N2O3/c1-24-13-3-9-19(15-22)8-2-10-21(14-19)17-6-11-20(12-7-17)18(23)16-4-5-16/h16-17,22H,2-15H2,1H3
• InChIKey: LKIKGFHOPJMOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• 别名: [1'-(cyclopropylcarbonyl)-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): -2.7021015
• LogD (pH = 7.4): -1.2904171
• Log P: 0.63182
• 摩尔折射率: 95.7779 cm^3
• 极化性: 37.58764 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: 0.71
• LOG S: -2.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7