1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 793636
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)Cc1ccncc1
• InChI: InChI=1S/C18H27N5O2S/c1-4-22(12-16-7-9-19-10-8-16)17-6-5-11-23(13-17)26(24,25)18-14(2)20-21-15(18)3/h7-10,17H,4-6,11-13H2,1-3H3,(H,20,21)
• InChIKey: GVSKXOJJMWXNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

Provided by Chembridge

• Log P: 2.19
• LOG S: -0.52
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 103.8725 cm^3
• 极化性: 40.180584 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.008497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2309294
• LogD (pH = 7.4): 0.48400623
• Log P: 1.0095619