3-(cyclopropylmethyl)-1-(oxane-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 761033
• 分子式: C16H25NO4
• 平均质量: 295.374
• 单一同位素质量: 295.17835829
• SMILES: C1(CN(C(=O)C2CCOCC2)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C16H25NO4/c18-14(13-4-8-21-9-5-13)17-7-1-6-16(11-17,15(19)20)10-12-2-3-12/h12-13H,1-11H2,(H,19,20)
• InChIKey: ZICOZQKDMFHTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(oxane-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(oxane-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4418836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24244855
• LogD (pH = 7.4): -1.519844
• Log P: 1.3355325
• 摩尔折射率: 77.6873 cm^3
• 极化性: 30.474686 Å^3
• 极化表面积: 66.84 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: 1.36
• LOG S: -2.52
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4