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

• ChemBase编号: 774690
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c([nH]c2c1cc(C(=O)NCCCN1C(CO)CCCC1)cc2)CO
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C18H26N4O3/c23-11-14-4-1-2-8-22(14)9-3-7-19-18(25)13-5-6-15-16(10-13)21-17(12-24)20-15/h5-6,10,14,23-24H,1-4,7-9,11-12H2,(H,19,25)(H,20,21)
• InChIKey: AVGSIAZFCOJTCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.713758
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.2767112
• LogD (pH = 7.4): -1.674459
• Log P: -0.1715845
• 摩尔折射率: 96.0755 cm^3
• 极化性: 37.92822 Å^3
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.63
• LOG S: -2.26
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 7