N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 344568
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C20H23FN4O2/c21-15-5-6-17-18(11-15)24-19(23-17)7-8-22-20(26)14-3-1-9-25(12-14)13-16-4-2-10-27-16/h2,4-6,10-11,14H,1,3,7-9,12-13H2,(H,22,26)(H,23,24)
• InChIKey: NNZJGSQWXRWRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.40526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1273967
• LogD (pH = 7.4): 0.8682777
• Log P: 2.0842533
• 摩尔折射率: 99.7043 cm^3
• 极化性: 39.33564 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6