6-(3-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 520405
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(C(=O)NCC2(CCNC2)O)cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C17H18FN3O2/c18-14-3-1-2-12(8-14)15-5-4-13(9-20-15)16(22)21-11-17(23)6-7-19-10-17/h1-5,8-9,19,23H,6-7,10-11H2,(H,21,22)
• InChIKey: PATRCIBWSWZARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.652254
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.411233
• LogD (pH = 7.4): -2.0032537
• Log P: 0.8231325
• 摩尔折射率: 84.3297 cm^3
• 极化性: 33.49067 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.19
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4