2-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}pyridine-3-carboxylic acid

• ChemBase编号: 617056
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(c(CN2CCC3(C=Cc4c3cccc4)CC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H20N2O2/c23-19(24)16-5-3-11-21-18(16)14-22-12-9-20(10-13-22)8-7-15-4-1-2-6-17(15)20/h1-8,11H,9-10,12-14H2,(H,23,24)
• InChIKey: BBHQOHFJPAQNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}pyridine-3-carboxylic acid
• 别名: 2-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6245315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.052088913
• LogD (pH = 7.4): -0.022048693
• Log P: 0.052908525
• 摩尔折射率: 94.7941 cm^3
• 极化性: 35.9802 Å^3
• 极化表面积: 53.43 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: 0.74
• LOG S: -2.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3