4-(1H-1,3-benzodiazol-1-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 763915
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(C2(C(=O)O)CCN(Cc3nc(oc3)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c1-13-20-14(11-25-13)10-21-8-6-18(7-9-21,17(23)24)22-12-19-15-4-2-3-5-16(15)22/h2-5,11-12H,6-10H2,1H3,(H,23,24)
• InChIKey: QVMGCQIPOTZBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4910147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7251471
• LogD (pH = 7.4): -1.6770611
• Log P: -1.589269
• 摩尔折射率: 90.6812 cm^3
• 极化性: 36.180897 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.72
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4