4-(hydroxymethyl)-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 520195
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(CC2)(O)CO)CC1)c1ncccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H25N3O4/c22-13-18(25)6-11-21(12-7-18)16(23)14-4-9-20(10-5-14)17(24)15-3-1-2-8-19-15/h1-3,8,14,22,25H,4-7,9-13H2
• InChIKey: VCNYAHPDXPNSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2953538
• LogD (pH = 7.4): -1.2953378
• Log P: -1.2953374
• 摩尔折射率: 92.3046 cm^3
• 极化性: 35.417645 Å^3
• 极化表面积: 93.97 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: 5
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.7
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3