2-methyl-N-(2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)propanamide

• ChemBase编号: 576150
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N(C(=O)C(C)C)c1c(c2cc(C(N3CCCC3)C)ccc2)nccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C21H27N3O/c1-15(2)21(25)23-19-10-7-11-22-20(19)18-9-6-8-17(14-18)16(3)24-12-4-5-13-24/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,23,25)
• InChIKey: KFONZZUBYWHEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)propanamide
• IUPAC传统名: 2-methyl-N-(2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)propanamide
• 别名: 2-methyl-N-{2-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.319748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6337293
• LogD (pH = 7.4): 1.9052043
• Log P: 4.033651
• 摩尔折射率: 103.2322 cm^3
• 极化性: 40.849945 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5