1-ethyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-methylpiperidine-3-carboxamide

• ChemBase编号: 678853
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1c2c([nH]c1CCCNC(=O)C1(CN(CCC1)CC)C)ccc(c2)F
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H27FN4O/c1-3-24-11-5-9-19(2,13-24)18(25)21-10-4-6-17-22-15-8-7-14(20)12-16(15)23-17/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: LUZMXFVNBHGPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-methylpiperidine-3-carboxamide
• 别名: 1-ethyl-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.913767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1706563
• LogD (pH = 7.4): 0.17177014
• Log P: 2.5010169
• 摩尔折射率: 96.7054 cm^3
• 极化性: 38.39556 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6