4-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 510924
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C18H30N4OS/c1-14(2)12-15-13-17(20(3)19-15)18(23)22-6-4-16(5-7-22)21-8-10-24-11-9-21/h13-14,16H,4-12H2,1-3H3
• InChIKey: RGRCBJKKHWJNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3831055
• LogD (pH = 7.4): 0.3482574
• Log P: 1.5705581
• 摩尔折射率: 112.8899 cm^3
• 极化性: 38.729103 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.99
• LOG S: -2.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4