2-methyl-N-(pyridin-2-ylmethyl)-3-(1,2,3,6-tetrahydropyridine-1-carbonyl)aniline

• ChemBase编号: 574199
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)N1CC=CCC1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N1CCC=CC1
• InChI: InChI=1S/C19H21N3O/c1-15-17(19(23)22-12-5-2-6-13-22)9-7-10-18(15)21-14-16-8-3-4-11-20-16/h2-5,7-11,21H,6,12-14H2,1H3
• InChIKey: NNMRITUFELVXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(pyridin-2-ylmethyl)-3-(1,2,3,6-tetrahydropyridine-1-carbonyl)aniline
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-N-(pyridin-2-ylmethyl)aniline
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-2-methyl-N-(pyridin-2-ylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 18.738121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4742706
• LogD (pH = 7.4): 2.4898596
• Log P: 2.4900622
• 摩尔折射率: 95.2029 cm^3
• 极化性: 34.841717 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.86
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4