4-methyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 734330
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C18H23N3O2/c1-13-7-10-20(11-8-13)18(23)19-16-12-15(6-5-14(16)2)21-9-3-4-17(21)22/h5-7,12H,3-4,8-11H2,1-2H3,(H,19,23)
• InChIKey: RONIUCNWTWEBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.253513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0546768
• LogD (pH = 7.4): 2.0546763
• Log P: 2.0546768
• 摩尔折射率: 92.6931 cm^3
• 极化性: 34.17814 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: 2.25
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2