N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase编号: 637304
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(C3CCSCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4OS/c25-20(16-4-2-10-23(15-16)18-7-12-26-13-8-18)22-17-5-1-6-19(14-17)24-11-3-9-21-24/h1,3,5-6,9,11,14,16,18H,2,4,7-8,10,12-13,15H2,(H,22,25)
• InChIKey: PRXIHNFYUKNEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(pyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6620122
• LogD (pH = 7.4): 0.2969473
• Log P: 2.791968
• 摩尔折射率: 109.3081 cm^3
• 极化性: 41.995262 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: 2.96
• LOG S: -4.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4