4-(oxan-2-ylmethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 495443
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1c(noc1c1ccccc1)N1CCC(C(=O)O)(CC2OCCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1noc(n1)c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C20H25N3O4/c24-18(25)20(14-16-8-4-5-13-26-16)9-11-23(12-10-20)19-21-17(27-22-19)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,24,25)
• InChIKey: ZOVRABLRGCVOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxan-2-ylmethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(oxan-2-ylmethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid
• 别名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.596199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6992857
• LogD (pH = 7.4): 0.9234969
• Log P: 3.6531465
• 摩尔折射率: 112.1263 cm^3
• 极化性: 38.721024 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.59
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5