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

• ChemBase编号: 448909
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(C(=O)N)cccn1)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)N)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c22-19(26)18-10-5-13-23-20(18)24-14-6-12-21(15-24,16-25)11-4-9-17-7-2-1-3-8-17/h1-3,5,7-8,10,13,25H,4,6,9,11-12,14-16H2,(H2,22,26)
• InChIKey: KPRHTAPTLIJOON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9406743
• LogD (pH = 7.4): 3.0865474
• Log P: 3.0887938
• 摩尔折射率: 104.406 cm^3
• 极化性: 39.38562 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: 2.71
• LOG S: -4.09
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 7