5-chloro-N-methyl-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 679040
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)c(c1)Cl)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H20ClN3O2/c1-21(18(24)14-9-16(19)17(23)20-10-14)11-13-7-8-22(12-13)15-5-3-2-4-6-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,20,23)
• InChIKey: IMTDFOOMRNKGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-methyl-6-oxo-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.242789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5770459
• LogD (pH = 7.4): 1.7208701
• Log P: 1.7286261
• 摩尔折射率: 96.5192 cm^3
• 极化性: 35.899384 Å^3
• 极化表面积: 52.65 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: 0.33
• LOG S: -3.31
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4