N-[(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 513401
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(c2cc(c3ncc(CNC(=O)C)cc3)ccc2)C)CCCC1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H25N3O/c1-15(23-10-3-4-11-23)18-6-5-7-19(12-18)20-9-8-17(14-22-20)13-21-16(2)24/h5-9,12,14-15H,3-4,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: OKYMQQSXQVMHPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.455358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9180927
• LogD (pH = 7.4): 0.3119284
• Log P: 2.4970334
• 摩尔折射率: 97.085 cm^3
• 极化性: 39.008263 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: 1.47
• LOG S: -2.81
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5