N-[4-(1H-pyrazol-5-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase编号: 582349
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(C1CN(C2CCSCC2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H26N4OS/c25-20(16-2-1-11-24(14-16)18-8-12-26-13-9-18)22-17-5-3-15(4-6-17)19-7-10-21-23-19/h3-7,10,16,18H,1-2,8-9,11-14H2,(H,21,23)(H,22,25)
• InChIKey: REEOQOGBSDEPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2H-pyrazol-3-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• 别名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.105816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8740769
• LogD (pH = 7.4): 0.103392005
• Log P: 2.5775602
• 摩尔折射率: 109.6475 cm^3
• 极化性: 42.675064 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.8
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4