N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 709967
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cncc3)CC2)c(nccc1)O
• Canonical SMILES: Fc1cnccc1CN1CCC(C1)CNC(=O)c1cccnc1O
• InChI: InChI=1S/C17H19FN4O2/c18-15-9-19-6-3-13(15)11-22-7-4-12(10-22)8-21-17(24)14-2-1-5-20-16(14)23/h1-3,5-6,9,12H,4,7-8,10-11H2,(H,20,23)(H,21,24)
• InChIKey: BIKIHIVCTHYDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• 别名: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.037733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5858719
• LogD (pH = 7.4): 1.0889581
• Log P: 1.5046796
• 摩尔折射率: 88.412 cm^3
• 极化性: 33.11998 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.02
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5