4-(methylamino)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 790335
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(CC(CNC(=O)c2ccc(NC)cc2)CC1)Cc1ccncc1
• Canonical SMILES: CNc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O/c1-20-18-4-2-17(3-5-18)19(24)22-12-16-8-11-23(14-16)13-15-6-9-21-10-7-15/h2-7,9-10,16,20H,8,11-14H2,1H3,(H,22,24)
• InChIKey: MFVJUZCLXYDETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methylamino)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-(methylamino)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-(methylamino)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.740687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8173454
• LogD (pH = 7.4): -0.06998911
• Log P: 1.1115359
• 摩尔折射率: 98.2519 cm^3
• 极化性: 36.682217 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: 1.04
• LOG S: -1.15
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6