6-methyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 581898
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1c(C(=O)NCC2CN(Cc3ccc(cc3)C)CC2)cccc1C
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(C1)CNC(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H25N3O/c1-15-6-8-17(9-7-15)13-23-11-10-18(14-23)12-21-20(24)19-5-3-4-16(2)22-19/h3-9,18H,10-14H2,1-2H3,(H,21,24)
• InChIKey: CDRFFILKRKPKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: 6-methyl-N-{[1-(4-methylbenzyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.682747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5304244
• LogD (pH = 7.4): 1.0641388
• Log P: 2.6693997
• 摩尔折射率: 97.3188 cm^3
• 极化性: 37.24656 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: 2.56
• LOG S: -3.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5