5,6-dimethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 575072
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15-13-19(21(26)23-16(15)2)20(25)22-10-12-24-11-6-9-18(14-24)17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SFWULJRVTINHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.004833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0186203
• LogD (pH = 7.4): 0.73697156
• Log P: 1.8340598
• 摩尔折射率: 105.6673 cm^3
• 极化性: 39.878674 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.75
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5