{1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 463548
• 分子式: C18H34N2O3
• 平均质量: 326.47416
• 单一同位素质量: 326.25694296
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)C1CCN(CC1)CCOC
• InChI: InChI=1S/C18H34N2O3/c1-3-7-18(15-21)8-4-9-20(14-18)17(22)16-5-10-19(11-6-16)12-13-23-2/h16,21H,3-15H2,1-2H3
• InChIKey: QRIBHFNBINJUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-propylpiperidin-3-yl}methanol
• 别名: (1-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}-3-propylpiperidin-3-yl)methanol

理论计算性质

JChem

• LogD (pH = 7.4): -0.2573205
• Log P: 1.0584201
• 摩尔折射率: 93.0175 cm^3
• 极化性: 36.473404 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
• Acid pKa: 15.07047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9639289

Provided by Chembridge

• Log P: 1.46
• LOG S: -2.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1