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

• ChemBase编号: 540494
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c25-15-16-5-4-12-24(14-16)19-9-8-17(13-23-19)20(26)22-11-3-7-18-6-1-2-10-21-18/h1-2,6,8-10,13,16,25H,3-5,7,11-12,14-15H2,(H,22,26)
• InChIKey: HKSHPIJJJKWEMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.553581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3301473
• LogD (pH = 7.4): 1.4646708
• Log P: 1.4665548
• 摩尔折射率: 102.4497 cm^3
• 极化性: 38.563255 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -5.51
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7