{1-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 324842
• 分子式: C19H36N2O
• 平均质量: 308.50194
• 单一同位素质量: 308.28276378
• SMILES: N1(C2CN(CCCC3CCCC3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)CCCC1CCCC1
• InChI: InChI=1S/C19H36N2O/c22-16-18-9-13-21(14-10-18)19-8-4-12-20(15-19)11-3-7-17-5-1-2-6-17/h17-19,22H,1-16H2
• InChIKey: XUWVHAUVVJWNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(3-cyclopentylpropyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2275478
• LogD (pH = 7.4): 0.33976352
• Log P: 2.933937
• 摩尔折射率: 94.1837 cm^3
• 极化性: 37.22791 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.63
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6