N-methyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide

• ChemBase编号: 732338
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1c(C(=O)NC)cccc1c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CNC(=O)c1cccc(n1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C19H23N3O/c1-14(22-12-3-4-13-22)15-8-10-16(11-9-15)17-6-5-7-18(21-17)19(23)20-2/h5-11,14H,3-4,12-13H2,1-2H3,(H,20,23)
• InChIKey: QXLNPUAUJFUSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide
• 别名: N-methyl-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.788534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4269546
• LogD (pH = 7.4): 0.6288989
• Log P: 3.012585
• 摩尔折射率: 92.7709 cm^3
• 极化性: 36.946957 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4