1-ethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 542789
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(=O)cc(C(=O)NCCN2CC(c3ccccc3)CCC2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-24-13-10-18(15-20(24)25)21(26)22-11-14-23-12-6-9-19(16-23)17-7-4-3-5-8-17/h3-5,7-8,10,13,15,19H,2,6,9,11-12,14,16H2,1H3,(H,22,26)
• InChIKey: IWOIYVOMSWTOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• 别名: 1-ethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.762442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0358031
• LogD (pH = 7.4): 0.7198712
• Log P: 1.8169206
• 摩尔折射率: 105.1364 cm^3
• 极化性: 39.878674 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6