1-(2,3-dihydro-1H-inden-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 520003
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C1Cc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c1-14-12-20-22(13-14)19(18(23)24)6-8-21(9-7-19)17-10-15-4-2-3-5-16(15)11-17/h2-5,12-13,17H,6-11H2,1H3,(H,23,24)
• InChIKey: YDDUYXKLLWIJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.498759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.026055845
• LogD (pH = 7.4): 0.027437156
• Log P: 0.028686028
• 摩尔折射率: 103.9255 cm^3
• 极化性: 35.490826 Å^3
• 极化表面积: 58.36 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: 3.2
• LOG S: -6.38
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3