3-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 640416
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1n[nH]c2c1CCCC2)CC1CC1
• InChI: InChI=1S/C18H25N3O3/c22-16(15-13-4-1-2-5-14(13)19-20-15)21-9-3-8-18(11-21,17(23)24)10-12-6-7-12/h12H,1-11H2,(H,19,20)(H,23,24)
• InChIKey: KZKJWWORHXFVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.071072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2335345
• LogD (pH = 7.4): -0.44192022
• Log P: 2.6750834
• 摩尔折射率: 90.4362 cm^3
• 极化性: 33.98185 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.89
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4