2-(methylamino)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 856031
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)NCC2CN(Cc3cnccc3)CC2)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O/c1-20-18-7-3-2-6-17(18)19(24)22-12-16-8-10-23(14-16)13-15-5-4-9-21-11-15/h2-7,9,11,16,20H,8,10,12-14H2,1H3,(H,22,24)
• InChIKey: KELIDHKUUCVGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-(methylamino)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-(methylamino)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.370203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0729414
• LogD (pH = 7.4): 0.6869981
• Log P: 1.7615359
• 摩尔折射率: 98.2519 cm^3
• 极化性: 36.684433 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.74
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6