1-(1,4-dithiepan-6-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 674770
• 分子式: C20H26N4OS2
• 平均质量: 402.57664
• 单一同位素质量: 402.15480347
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(C3CSCCSC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CSCCSC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H26N4OS2/c25-20(22-17-2-4-18(5-3-17)24-9-1-8-21-24)16-6-10-23(11-7-16)19-14-26-12-13-27-15-19/h1-5,8-9,16,19H,6-7,10-15H2,(H,22,25)
• InChIKey: QHHFNSXKPMYKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1,4-dithiepan-6-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54977375
• LogD (pH = 7.4): 0.9431282
• Log P: 2.73701
• 摩尔折射率: 117.3684 cm^3
• 极化性: 45.0535 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4