2-{4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid

• ChemBase编号: 490228
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2c(CC(=O)O)cncn2)CCC1
• Canonical SMILES: OC(=O)Cc1cncnc1N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O2/c1-12-4-2-6-15-17(12)23-18(22-15)13-5-3-7-24(10-13)19-14(8-16(25)26)9-20-11-21-19/h2,4,6,9,11,13H,3,5,7-8,10H2,1H3,(H,22,23)(H,25,26)
• InChIKey: RRXAKMJIUZIQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid
• 别名: {4-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9687255
• LogD (pH = 7.4): 0.031566963
• Log P: 0.9298414
• 摩尔折射率: 98.8066 cm^3
• 极化性: 37.93645 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 1.6
• LOG S: -3.36
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4