1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 862209
• 分子式: C20H26N4OS2
• 平均质量: 402.57664
• 单一同位素质量: 402.15480347
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(C3CSCCSC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CSCCSC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4OS2/c25-20(22-17-5-1-6-18(12-17)24-9-3-7-21-24)16-4-2-8-23(13-16)19-14-26-10-11-27-15-19/h1,3,5-7,9,12,16,19H,2,4,8,10-11,13-15H2,(H,22,25)
• InChIKey: REAILMZJOYCTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45556873
• LogD (pH = 7.4): 0.9254242
• Log P: 2.8929176
• 摩尔折射率: 117.2144 cm^3
• 极化性: 45.05534 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: 3.5
• LOG S: -5.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4