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

• ChemBase编号: 379447
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1c2c([nH]c1CCCNC(=O)C1CN(CC(=O)N)CCC1)ccc(c2)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H24FN5O2/c19-13-5-6-14-15(9-13)23-17(22-14)4-1-7-21-18(26)12-3-2-8-24(10-12)11-16(20)25/h5-6,9,12H,1-4,7-8,10-11H2,(H2,20,25)(H,21,26)(H,22,23)
• InChIKey: ODDPJNSTAGBQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.910662
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0786724
• LogD (pH = 7.4): -0.16378936
• Log P: 0.25923535
• 摩尔折射率: 95.3626 cm^3
• 极化性: 37.786057 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.25
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 7