1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(methanesulfonylmethyl)piperidine

• ChemBase编号: 547197
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C14H21N3O3S/c1-21(19,20)9-10-4-3-7-17(8-10)14(18)13-11-5-2-6-12(11)15-16-13/h10H,2-9H2,1H3,(H,15,16)
• InChIKey: NYKKYHSDUDPWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(methanesulfonylmethyl)piperidine
• 别名: 3-({3-[(methylsulfonyl)methyl]piperidin-1-yl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.946723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07694058
• LogD (pH = 7.4): -0.0769368
• Log P: -0.076936625
• 摩尔折射率: 81.7901 cm^3
• 极化性: 31.03301 Å^3
• 极化表面积: 83.13 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: 4
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.8
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3