4-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 352073
• 分子式: C26H39N5O4
• 平均质量: 485.61896
• 单一同位素质量: 485.30020475
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C26H39N5O4/c1-28(2)26(34)29-14-10-21(11-15-29)25(33)30-16-23(35-19-20-8-12-27-13-9-20)17-31(24(32)18-30)22-6-4-3-5-7-22/h8-9,12-13,21-23H,3-7,10-11,14-19H2,1-2H3
• InChIKey: HMPJOXRWZHEYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[4-cyclohexyl-3-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.414455
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40569323
• LogD (pH = 7.4): 0.5085902
• Log P: 0.5101212
• 摩尔折射率: 132.6417 cm^3
• 极化性: 51.400482 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.83
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5