2-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 690492
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(N2CC(CC2)(CN2CCCCC2)O)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C16H24N4O2/c17-14(21)13-5-4-7-18-15(13)20-10-6-16(22,12-20)11-19-8-2-1-3-9-19/h4-5,7,22H,1-3,6,8-12H2,(H2,17,21)
• InChIKey: UQFZRCZSDLWULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.545522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9883556
• LogD (pH = 7.4): -1.3774282
• Log P: 0.3595943
• 摩尔折射率: 86.6312 cm^3
• 极化性: 32.520695 Å^3
• 极化表面积: 82.69 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: 2
• Log P: 0.27
• LOG S: -2.96
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4