2,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 640585
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C(=O)NCCN2CC(CC2)c2ccccc2)cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-15-12-19(13-16(2)22-15)20(24)21-9-11-23-10-8-18(14-23)17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,21,24)
• InChIKey: NDQNHHCEJYOBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.413445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82574004
• LogD (pH = 7.4): 1.0013032
• Log P: 2.0158489
• 摩尔折射率: 97.1859 cm^3
• 极化性: 37.16519 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: 2.17
• LOG S: -3.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5