6-(3-hydroxypiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 511783
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-17-7-4-12-23(14-17)18-9-8-15(13-22-18)19(25)21-11-3-6-16-5-1-2-10-20-16/h1-2,5,8-10,13,17,24H,3-4,6-7,11-12,14H2,(H,21,25)
• InChIKey: QYOYDSMZYWPQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxypiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxypiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(3-hydroxy-1-piperidinyl)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.420471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2893895
• LogD (pH = 7.4): 1.4199784
• Log P: 1.4218001
• 摩尔折射率: 97.5097 cm^3
• 极化性: 36.72365 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -5.24
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6