N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 359506
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c(nccc1)N)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C19H23FN4O/c20-17-7-5-15(6-8-17)19(25)23-11-14-3-2-10-24(12-14)13-16-4-1-9-22-18(16)21/h1,4-9,14H,2-3,10-13H2,(H2,21,22)(H,23,25)
• InChIKey: JEYQRCSELIUMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66847235
• LogD (pH = 7.4): 1.1447881
• Log P: 1.99156
• 摩尔折射率: 97.8894 cm^3
• 极化性: 36.340065 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 2.24
• LOG S: -3.61
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5