4-(5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 442555
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1CN1CC(Cn2cncc2)CCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H21N5O3/c25-19(26)16-5-3-15(4-6-16)18-21-17(27-22-18)12-23-8-1-2-14(10-23)11-24-9-7-20-13-24/h3-7,9,13-14H,1-2,8,10-12H2,(H,25,26)
• InChIKey: HCGANWRZGCZHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-(5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.690866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9545524
• LogD (pH = 7.4): -0.028457878
• Log P: -0.05402606
• 摩尔折射率: 111.3028 cm^3
• 极化性: 38.08061 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6