2,2-dimethyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}thiomorpholin-3-one

• ChemBase编号: 387844
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1C(C(=O)N2CCC(CC2)CCn2nccc2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H26N4O2S/c1-17(2)16(23)19-14(12-24-17)15(22)20-9-4-13(5-10-20)6-11-21-8-3-7-18-21/h3,7-8,13-14H,4-6,9-12H2,1-2H3,(H,19,23)
• InChIKey: NIQKQWZCXYCQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-3-thiomorpholinone

理论计算性质

JChem

• Acid pKa: 11.149107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77245235
• LogD (pH = 7.4): 0.7725192
• Log P: 0.77258945
• 摩尔折射率: 106.6501 cm^3
• 极化性: 36.888958 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.2
• LOG S: -3.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4