N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 704575
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O2/c25-20(15-4-3-11-24(14-15)16-8-12-26-13-9-16)21-10-7-19-22-17-5-1-2-6-18(17)23-19/h1-2,5-6,15-16H,3-4,7-14H2,(H,21,25)(H,22,23)
• InChIKey: ZUGYCWXJZKZAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.812225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.566907
• LogD (pH = 7.4): -1.4196005
• Log P: 1.0233763
• 摩尔折射率: 100.9599 cm^3
• 极化性: 40.555874 Å^3
• 极化表面积: 70.25 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: 3.03
• LOG S: -4.39
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5