6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 564673
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O3/c25-15-20(27)8-12-24(13-9-20)18-7-6-16(14-23-18)19(26)22-11-3-5-17-4-1-2-10-21-17/h1-2,4,6-7,10,14,25,27H,3,5,8-9,11-13,15H2,(H,22,26)
• InChIKey: RPQNOIVOGGNTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.743907
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.061382454
• LogD (pH = 7.4): 0.19617552
• Log P: 0.19806395
• 摩尔折射率: 103.9124 cm^3
• 极化性: 39.19828 Å^3
• 极化表面积: 98.58 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: 5
• 质子供体: 3
• Log P: 0.51
• LOG S: -1.04
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7