5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 778140
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(C(=O)N)cc(c2cc(C(N3CCCC3)C)ccc2)cnc1
• Canonical SMILES: CC(c1cccc(c1)c1cncc(c1)C(=O)N)N1CCCC1
• InChI: InChI=1S/C18H21N3O/c1-13(21-7-2-3-8-21)14-5-4-6-15(9-14)16-10-17(18(19)22)12-20-11-16/h4-6,9-13H,2-3,7-8H2,1H3,(H2,19,22)
• InChIKey: DDZSWVRSWIKEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: 5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• 别名: 5-{3-[1-(1-pyrrolidinyl)ethyl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.5630665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4003247
• LogD (pH = 7.4): -0.2258981
• Log P: 2.0172083
• 摩尔折射率: 88.6182 cm^3
• 极化性: 35.094536 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: 2.46
• LOG S: -3.45
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4