3-{[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 854119
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(N2CCC(Cc3cc(C(=O)O)ccc3)CC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H18FN3O2/c18-15-10-19-17(20-11-15)21-6-4-12(5-7-21)8-13-2-1-3-14(9-13)16(22)23/h1-3,9-12H,4-8H2,(H,22,23)
• InChIKey: WXFINFDNXWALFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-{[1-(5-fluoro-2-pyrimidinyl)-4-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0700445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9097104
• LogD (pH = 7.4): 0.23474899
• Log P: 3.352608
• 摩尔折射率: 85.9561 cm^3
• 极化性: 31.547619 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 4.22
• LOG S: -5.1
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4