N-(1H-1,3-benzodiazol-2-yl)-2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 727346
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CN1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C19H21N5O2/c25-17(23-18-21-14-5-1-2-6-15(14)22-18)13-24-11-8-19(26,9-12-24)16-7-3-4-10-20-16/h1-7,10,26H,8-9,11-13H2,(H2,21,22,23,25)
• InChIKey: URJIHZRRURYBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]acetamide
• 别名: N-1H-benzimidazol-2-yl-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.553799
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.031083426
• LogD (pH = 7.4): 1.1335382
• Log P: 1.2074422
• 摩尔折射率: 98.4314 cm^3
• 极化性: 38.84517 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 0.92
• LOG S: -2.54
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4