N-cyclopropyl-1-methanesulfonyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 477134
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)C1CCN(CC1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C16H28N4O2S/c1-12-16(13(2)18(3)17-12)11-20(14-5-6-14)15-7-9-19(10-8-15)23(4,21)22/h14-15H,5-11H2,1-4H3
• InChIKey: RZKRUIKLSLDTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-methanesulfonyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-cyclopropyl-1-methanesulfonyl-N-[(trimethylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: N-cyclopropyl-1-(methylsulfonyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2099056
• LogD (pH = 7.4): -1.5399995
• Log P: -0.112262055
• 摩尔折射率: 103.7798 cm^3
• 极化性: 36.2317 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.8
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4