N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 687658
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H21FN4O2/c20-14-5-6-16-17(9-14)23-18(22-16)10-21-19(25)13-3-1-7-24(11-13)12-15-4-2-8-26-15/h2,4-6,8-9,13H,1,3,7,10-12H2,(H,21,25)(H,22,23)
• InChIKey: HDOLYAIKSFBUFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.515567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.193276
• LogD (pH = 7.4): 0.6329426
• Log P: 1.8472404
• 摩尔折射率: 95.0049 cm^3
• 极化性: 37.496197 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5