3-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid

• ChemBase编号: 631545
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C1(C(=O)O)(CN(c2nnc(cc2)C)CCC1)CC1CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O2/c1-11-3-6-13(17-16-11)18-8-2-7-15(10-18,14(19)20)9-12-4-5-12/h3,6,12H,2,4-5,7-10H2,1H3,(H,19,20)
• InChIKey: JWTDXPLADNULDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(6-methyl-3-pyridazinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5924625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69541067
• LogD (pH = 7.4): -0.96844107
• Log P: 1.3251554
• 摩尔折射率: 77.7753 cm^3
• 极化性: 28.93692 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.64
• LOG S: -2.21
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4