5-chloro-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 326367
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ncc(cc1Cl)C(=O)O)C
• InChI: InChI=1S/C18H27ClN4O2/c1-13(22-9-7-21(2)8-10-22)14-3-5-23(6-4-14)17-16(19)11-15(12-20-17)18(24)25/h11-14H,3-10H2,1-2H3,(H,24,25)
• InChIKey: WDVBJTRTAKHYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.815543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30867687
• LogD (pH = 7.4): -0.26308805
• Log P: -0.26233718
• 摩尔折射率: 101.4422 cm^3
• 极化性: 38.50132 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.07
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4