N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 828500
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(c1cnc(nc1)C(C)C)NC1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H25FN4O/c1-14(2)19-22-10-16(11-23-19)20(26)24-18-4-3-9-25(13-18)12-15-5-7-17(21)8-6-15/h5-8,10-11,14,18H,3-4,9,12-13H2,1-2H3,(H,24,26)
• InChIKey: GOCIFRKIOVXUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-2-isopropylpyrimidine-5-carboxamide
• 别名: N-[1-(4-fluorobenzyl)piperidin-3-yl]-2-isopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.273471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4202186
• LogD (pH = 7.4): 2.8739061
• Log P: 3.0630767
• 摩尔折射率: 100.5825 cm^3
• 极化性: 37.921276 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5