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

• ChemBase编号: 452926
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c([nH]c2c1cc(C(=O)NCCN1CC(CO)CCC1)cc2)C
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C17H24N4O2/c1-12-19-15-5-4-14(9-16(15)20-12)17(23)18-6-8-21-7-2-3-13(10-21)11-22/h4-5,9,13,22H,2-3,6-8,10-11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: IEIRBEKKVRQPLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213226
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.453702
• LogD (pH = 7.4): -0.43715957
• Log P: 0.29574668
• 摩尔折射率: 89.8469 cm^3
• 极化性: 35.388668 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.71
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5