3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 563885
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: c1(S(=O)(=O)N2CC(CCC(=O)N3CCOCC3)CCC2)n(nc(c1)C)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)S(=O)(=O)c1cc(nn1C)C
• InChI: InChI=1S/C17H28N4O4S/c1-14-12-17(19(2)18-14)26(23,24)21-7-3-4-15(13-21)5-6-16(22)20-8-10-25-11-9-20/h12,15H,3-11,13H2,1-2H3
• InChIKey: RCOIWBXWGOJQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,5-dimethylpyrazol-3-ylsulfonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11872757
• LogD (pH = 7.4): -0.118706726
• Log P: -0.11870646
• 摩尔折射率: 108.9286 cm^3
• 极化性: 38.583702 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.48
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4