N,2,6-trimethyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 325128
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c([nH]c(cc1=O)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(cc1=O)C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16-14-20(26)21(17(2)23-16)22(27)24(3)19-10-7-12-25(15-19)13-11-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3,(H,23,26)
• InChIKey: MKILQMRHDDKQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,2,6-trimethyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyridine-3-carboxamide
• 别名: N,2,6-trimethyl-4-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.030761808
• LogD (pH = 7.4): 1.7291659
• Log P: 2.402893
• 摩尔折射率: 111.5424 cm^3
• 极化性: 41.72291 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.78318
• 质子受体: 4
• 质子供体: 1