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

• ChemBase编号: 747921
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H27N3O2/c22-20(26)18-9-12-23-19(14-18)24-13-5-11-21(15-24,16-25)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,9,12,14,25H,4-5,8,10-11,13,15-16H2,(H2,22,26)
• InChIKey: NCXUTGUOSOKWQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.829953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0222375
• LogD (pH = 7.4): 3.0878842
• Log P: 3.0887938
• 摩尔折射率: 104.406 cm^3
• 极化性: 39.38408 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.19
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 7