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

• ChemBase编号: 596553
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H25N5OS/c25-19(21-16-3-1-2-15(14-16)18-4-7-20-22-18)24-8-5-17(6-9-24)23-10-12-26-13-11-23/h1-4,7,14,17H,5-6,8-13H2,(H,20,22)(H,21,25)
• InChIKey: XADSZKFLBGDHSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.915323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3521782
• LogD (pH = 7.4): 0.38437712
• Log P: 1.5841382
• 摩尔折射率: 108.9034 cm^3
• 极化性: 41.95893 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.49
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3