1-(2-hydroxyethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 419849
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC1CCN(Cc3ncccc3)CC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c27-12-11-26-15-23-19-13-16(4-5-20(19)26)21(28)24-17-6-9-25(10-7-17)14-18-3-1-2-8-22-18/h1-5,8,13,15,17,27H,6-7,9-12,14H2,(H,24,28)
• InChIKey: MMQRXJVVUVGJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.670603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2414085
• LogD (pH = 7.4): 0.28543752
• Log P: 0.48247313
• 摩尔折射率: 107.5172 cm^3
• 极化性: 42.240696 Å^3
• 极化表面积: 83.28 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: -0.28
• LOG S: -1.74
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6