3-(cyclopropylmethyl)-1-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 452006
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N3O4/c23-16(11-22-17(24)14-4-1-2-5-15(14)20-22)21-9-3-8-19(12-21,18(25)26)10-13-6-7-13/h1-2,4-5,13,20H,3,6-12H2,(H,25,26)
• InChIKey: NNOBLKLZSCDTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9590628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8932766
• LogD (pH = 7.4): -0.74065715
• Log P: 2.4422739
• 摩尔折射率: 96.0332 cm^3
• 极化性: 35.99603 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5