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

• ChemBase编号: 726979
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: N1(C(=O)C2CCC2)CCC(N2CC(CC3CC3)(CO)CCC2)CC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)C1CCC1)CC1CC1
• InChI: InChI=1S/C20H34N2O2/c23-15-20(13-16-5-6-16)9-2-10-22(14-20)18-7-11-21(12-8-18)19(24)17-3-1-4-17/h16-18,23H,1-15H2
• InChIKey: QXJOBUUKNWEILD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0707855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6963698
• LogD (pH = 7.4): -0.42522395
• Log P: 1.693234
• 摩尔折射率: 96.4454 cm^3
• 极化性: 38.00347 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5