5-(2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 495497
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-12-17(19(26)22-13(2)21-12)10-18(25)24-9-3-4-16(11-24)23-15-7-5-14(20)6-8-15/h5-8,16,23H,3-4,9-11H2,1-2H3,(H,21,22,26)
• InChIKey: NDOKVAAJEMAAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[(4-fluorophenyl)amino]-1-piperidinyl}-2-oxoethyl)-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7011811
• LogD (pH = 7.4): 0.72977567
• Log P: 0.7360411
• 摩尔折射率: 99.1183 cm^3
• 极化性: 36.552174 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4