4-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 758882
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H28N4OS/c1-3-4-14-13-16(19(2)18-14)17(22)21-7-5-15(6-8-21)20-9-11-23-12-10-20/h13,15H,3-12H2,1-2H3
• InChIKey: ZMIVIFDDUXOGSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6701802
• LogD (pH = 7.4): 0.06117105
• Log P: 1.283539
• 摩尔折射率: 108.3413 cm^3
• 极化性: 36.889133 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: 0.64
• LOG S: -2.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4