N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 397337
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)NC1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)NC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C22H22FN5O/c23-19-3-1-16(2-4-19)15-28-11-7-20(8-12-28)27-22(29)18-13-25-21(26-14-18)17-5-9-24-10-6-17/h1-6,9-10,13-14,20H,7-8,11-12,15H2,(H,27,29)
• InChIKey: IIENSCIPOOOQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(4-fluorobenzyl)piperidin-4-yl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.249911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2013704
• LogD (pH = 7.4): 1.5383629
• Log P: 2.0845294
• 摩尔折射率: 120.2317 cm^3
• 极化性: 41.846813 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.3
• LOG S: -3.16
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5