4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 486433
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: c1(c(n(nc1)C)C)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1c(CN2CCC(CC2)N2CCSCC2)cnn1C
• InChI: InChI=1S/C15H26N4S/c1-13-14(11-16-17(13)2)12-18-5-3-15(4-6-18)19-7-9-20-10-8-19/h11,15H,3-10,12H2,1-2H3
• InChIKey: AZMMNBNIWQMWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]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): -3.4800074
• LogD (pH = 7.4): -1.031761
• Log P: 0.93002886
• 摩尔折射率: 99.465 cm^3
• 极化性: 33.73185 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.27
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3