{3-ethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 718304
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCC(N2CC(CO)(CCC2)CC)CC1)c1cnccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H29N3O2/c1-2-19(15-23)8-4-10-22(14-19)17-6-11-21(12-7-17)18(24)16-5-3-9-20-13-16/h3,5,9,13,17,23H,2,4,6-8,10-12,14-15H2,1H3
• InChIKey: CBZKJKGRPXRQEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5382447
• LogD (pH = 7.4): -1.2092625
• Log P: 0.8375093
• 摩尔折射率: 95.6114 cm^3
• 极化性: 36.89147 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.23
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4