3-chloro-5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 699046
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C19H20ClFN2O2/c20-17-10-15(11-22-18(17)24)19(25)23-9-1-2-14(12-23)4-3-13-5-7-16(21)8-6-13/h5-8,10-11,14H,1-4,9,12H2,(H,22,24)
• InChIKey: NYRGFQQZBZESBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1340222
• LogD (pH = 7.4): 3.1286097
• Log P: 3.134093
• 摩尔折射率: 96.5784 cm^3
• 极化性: 36.214542 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.76
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4