1-(2-hydroxyethyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 437255
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCCN1C(CO)CCCC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C18H26N4O3/c23-10-9-22-13-20-16-11-14(4-5-17(16)22)18(25)19-6-8-21-7-2-1-3-15(21)12-24/h4-5,11,13,15,23-24H,1-3,6-10,12H2,(H,19,25)
• InChIKey: AZANCKSMLLJNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.22
• LOG S: -3.22
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 96.2562 cm^3
• 极化性: 37.85062 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.467652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.410746
• LogD (pH = 7.4): -0.59251577
• Log P: 0.10607012