3-chloro-6-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 593058
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: n1c(C(=O)O)c(ccc1N1CCN(C2Cc3c(C2)cccc3)CC1)Cl
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20ClN3O2/c20-16-5-6-17(21-18(16)19(24)25)23-9-7-22(8-10-23)15-11-13-3-1-2-4-14(13)12-15/h1-6,15H,7-12H2,(H,24,25)
• InChIKey: MIVDBTYEHLQDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.88489133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3223315
• LogD (pH = 7.4): 1.3036991
• Log P: 1.3364891
• 摩尔折射率: 98.7297 cm^3
• 极化性: 37.20487 Å^3
• 极化表面积: 56.67 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: 0.75
• LOG S: -2.45
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3