3-chloro-5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 848890
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c1-25-8-7-21-6-4-19-15(21)12-3-2-5-22(11-12)17(24)13-9-14(18)16(23)20-10-13/h4,6,9-10,12H,2-3,5,7-8,11H2,1H3,(H,20,23)
• InChIKey: HCSLWACTRRCSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.243133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29865715
• LogD (pH = 7.4): 0.3267115
• Log P: 0.36001584
• 摩尔折射率: 95.4293 cm^3
• 极化性: 35.938763 Å^3
• 极化表面积: 76.46 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: -1.08
• LOG S: -2.25
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5