4-methyl-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 387262
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c(OCCc2ncccc2)cccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccccc1OCCc1ccccn1
• InChI: InChI=1S/C20H23N3O2/c1-16-9-13-23(14-10-16)20(24)22-18-7-2-3-8-19(18)25-15-11-17-6-4-5-12-21-17/h2-9,12H,10-11,13-15H2,1H3,(H,22,24)
• InChIKey: WTDWZSODIWKMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[2-(2-pyridin-2-ylethoxy)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.856978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6921387
• LogD (pH = 7.4): 2.8770661
• Log P: 2.88009
• 摩尔折射率: 99.8738 cm^3
• 极化性: 37.558914 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.56
• LOG S: -2.55
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5