2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 333569
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c21-19(25)17-8-11-22-18(13-17)23-12-4-9-20(14-23,15-24)10-7-16-5-2-1-3-6-16/h1-3,5-6,8,11,13,24H,4,7,9-10,12,14-15H2,(H2,21,25)
• InChIKey: XBRQIRHWVAILGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.829923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5776691
• LogD (pH = 7.4): 2.6433156
• Log P: 2.6442251
• 摩尔折射率: 99.805 cm^3
• 极化性: 37.542313 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.71
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6