4-methyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 775376
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c(c(C(=O)N2CCCC2)ccc1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cccc(c1C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-14-8-12-22(13-9-14)19(24)20-17-7-5-6-16(15(17)2)18(23)21-10-3-4-11-21/h5-8H,3-4,9-13H2,1-2H3,(H,20,24)
• InChIKey: CMIAQUQVCNYWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.247701
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.429687
• LogD (pH = 7.4): 2.4296868
• Log P: 2.4296873
• 摩尔折射率: 98.2317 cm^3
• 极化性: 35.815094 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2