5-hydroxy-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 845942
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C2(CNC(=O)c3ncc(cc3)O)CCCC2)CCCCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C17H25N3O2/c21-14-6-7-15(18-12-14)16(22)19-13-17(8-2-3-9-17)20-10-4-1-5-11-20/h6-7,12,21H,1-5,8-11,13H2,(H,19,22)
• InChIKey: LRPNLVBOJJLAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyridine-2-carboxamide
• 别名: 5-hydroxy-N-[(1-piperidin-1-ylcyclopentyl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7557354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8526524
• LogD (pH = 7.4): 0.76314074
• Log P: 1.0669053
• 摩尔折射率: 85.949 cm^3
• 极化性: 33.20187 Å^3
• 极化表面积: 65.46 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: 2.41
• LOG S: -3.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4