5-chloro-3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 511081
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C19H21ClFN3O2/c1-12-16(18(25)22-13(2)17(12)20)19(26)24-8-6-23(7-9-24)11-14-4-3-5-15(21)10-14/h3-5,10H,6-9,11H2,1-2H3,(H,22,25)
• InChIKey: ZDVUZYWJTDGCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.672192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.008
• LogD (pH = 7.4): 1.8738811
• Log P: 1.9128395
• 摩尔折射率: 101.4316 cm^3
• 极化性: 37.808437 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.13
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3