methyl 2-{5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

• ChemBase编号: 737754
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-26-19(25)11-14-10-17(23-22-14)13-6-8-24(9-7-13)12-18-20-15-4-2-3-5-16(15)21-18/h2-5,10,13H,6-9,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: XJXHPGJLKSAUJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.01865546
• LogD (pH = 7.4): 1.5659207
• Log P: 1.8609805
• 摩尔折射率: 98.9704 cm^3
• 极化性: 39.097595 Å^3
• 极化表面积: 86.9 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.17
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6