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

• ChemBase编号: 724914
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O2/c25-20(15-5-3-11-24(13-15)14-16-6-4-12-26-16)21-10-9-19-22-17-7-1-2-8-18(17)23-19/h1-2,4,6-8,12,15H,3,5,9-11,13-14H2,(H,21,25)(H,22,23)
• InChIKey: DXPZOPMQLVNTSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2301881
• LogD (pH = 7.4): 0.7265303
• Log P: 1.9415513
• 摩尔折射率: 99.4879 cm^3
• 极化性: 39.681187 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: 1.83
• LOG S: -3.33
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6