1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 453604
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O2/c23-20(24)17-6-3-9-22(14-17)18-7-10-21(11-8-18)19-12-15-4-1-2-5-16(15)13-19/h1-2,4-5,17-19H,3,6-14H2,(H,23,24)
• InChIKey: LFEHIQHVUNFDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5108767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3840382
• LogD (pH = 7.4): -0.66765
• Log P: -0.20722818
• 摩尔折射率: 96.0145 cm^3
• 极化性: 37.331764 Å^3
• 极化表面积: 43.78 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: 3.22
• LOG S: -6.42
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3