4-(1H-1,3-benzodiazol-1-yl)-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 679475
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(C2(C(=O)O)CCN(c3cc(ncn3)CC)CC2)cnc2c1cccc2
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-2-14-11-17(21-12-20-14)23-9-7-19(8-10-23,18(25)26)24-13-22-15-5-3-4-6-16(15)24/h3-6,11-13H,2,7-10H2,1H3,(H,25,26)
• InChIKey: LPSGDNUTNVKHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5051513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8288648
• LogD (pH = 7.4): -0.19454397
• Log P: 0.79116285
• 摩尔折射率: 98.1354 cm^3
• 极化性: 38.017418 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.25
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4