N-ethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 853223
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C(=O)NCC)cnc(c2cc(C(N3CCCC3)C)ccc2)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H25N3O/c1-3-21-20(24)18-9-10-19(22-14-18)17-8-6-7-16(13-17)15(2)23-11-4-5-12-23/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,21,24)
• InChIKey: ASOMQDZEMJHERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• 别名: N-ethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.971862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41765195
• LogD (pH = 7.4): 0.81814104
• Log P: 2.9835427
• 摩尔折射率: 97.8915 cm^3
• 极化性: 38.788437 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: 2.64
• LOG S: -3.81
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5