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

• ChemBase编号: 496272
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H34N4O2/c1-20(2,3)18(14-23-11-8-21-15-23)22-19(25)16-4-9-24(10-5-16)17-6-12-26-13-7-17/h8,11,15-18H,4-7,9-10,12-14H2,1-3H3,(H,22,25)
• InChIKey: RBCLVQQTNYSFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.693146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7250597
• LogD (pH = 7.4): -1.1217955
• Log P: 1.2301977
• 摩尔折射率: 103.3174 cm^3
• 极化性: 40.41905 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.85
• LOG S: -4.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6