2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-4-carboxamide

• ChemBase编号: 543191
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(c2cc(c3cc(C(=O)N)ccn3)ccc2)C)CCCC1
• Canonical SMILES: CC(c1cccc(c1)c1nccc(c1)C(=O)N)N1CCCC1
• InChI: InChI=1S/C18H21N3O/c1-13(21-9-2-3-10-21)14-5-4-6-15(11-14)17-12-16(18(19)22)7-8-20-17/h4-8,11-13H,2-3,9-10H2,1H3,(H2,19,22)
• InChIKey: OYABWFSNHICDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-4-carboxamide
• IUPAC传统名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-4-carboxamide
• 别名: 2-{3-[1-(1-pyrrolidinyl)ethyl]phenyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.996444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9923385
• LogD (pH = 7.4): 0.26215354
• Log P: 2.4030585
• 摩尔折射率: 88.2462 cm^3
• 极化性: 35.095554 Å^3
• 极化表面积: 59.22 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: 2.67
• LOG S: -3.63
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4