1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 675699
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1nc(n2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-3-8-18(17(22)23)9-6-10-20(13-18)12-15-16-7-4-5-11-21(16)14(2)19-15/h3-5,7,11H,1,6,8-10,12-13H2,2H3,(H,22,23)
• InChIKey: PASSCAFDPTUFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4684117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9655445
• LogD (pH = 7.4): -0.65427107
• Log P: -0.6570305
• 摩尔折射率: 90.7729 cm^3
• 极化性: 35.199818 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.47
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5