5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 426947
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-12-22-10-15(18(25)23-12)19(26)24-8-2-3-14(11-24)5-4-13-6-7-16(20)17(21)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H,22,23,25)
• InChIKey: QEFJMUPACIGMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2421312
• LogD (pH = 7.4): 2.2329524
• Log P: 2.2422528
• 摩尔折射率: 93.383 cm^3
• 极化性: 35.051895 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 1.82
• LOG S: -3.39
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4