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

• ChemBase编号: 384220
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C18H27ClN4O2/c1-13(22-9-7-21(2)8-10-22)14-3-5-23(6-4-14)18(25)15-11-16(19)17(24)20-12-15/h11-14H,3-10H2,1-2H3,(H,20,24)
• InChIKey: HOCYPBKUXCGWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.981538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.822906
• LogD (pH = 7.4): -1.398914
• Log P: -0.13694838
• 摩尔折射率: 101.1894 cm^3
• 极化性: 38.54314 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.33
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3