1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 689110
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H29N3O3/c25-19(16-3-1-4-16)23-11-6-17(7-12-23)20(26)24-13-8-21(27,9-14-24)18-5-2-10-22-15-18/h2,5,10,15-17,27H,1,3-4,6-9,11-14H2
• InChIKey: HOVYKHKUGTUZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.049096346
• LogD (pH = 7.4): 0.10283625
• Log P: 0.10357785
• 摩尔折射率: 102.3266 cm^3
• 极化性: 39.753323 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.28
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3