1-(2-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 642812
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(NCCN1CCCC(C1)C(=O)N)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H27N5O3/c1-13-4-5-15-16(9-13)23-17(22-15)11-27-12-18(25)21-6-8-24-7-2-3-14(10-24)19(20)26/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H2,20,26)(H,21,25)(H,22,23)
• InChIKey: GJRUFPHRVKYAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamido}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.399978
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7511268
• LogD (pH = 7.4): -0.86909705
• Log P: 0.05730535
• 摩尔折射率: 101.7765 cm^3
• 极化性: 40.569916 Å^3
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 8