2,6-dimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 472001
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-11-10-18(21(23-19)27-2)20(25)22-17-9-6-13-24(15-17)14-12-16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,6,9,12-15H2,1-2H3,(H,22,25)
• InChIKey: RQDRGDBANLDWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-[1-(2-phenylethyl)-3-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.426881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63189894
• LogD (pH = 7.4): 2.404367
• Log P: 3.2008057
• 摩尔折射率: 106.0275 cm^3
• 极化性: 40.515335 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 4.17
• LOG S: -4.36
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5