N-({1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 318195
• 分子式: C20H26N4O5S
• 平均质量: 434.50924
• 单一同位素质量: 434.16239095
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N4O5S/c1-13-19(14(2)23(3)22-13)30(26,27)24-8-4-5-15(11-24)10-21-20(25)16-6-7-17-18(9-16)29-12-28-17/h6-7,9,15H,4-5,8,10-12H2,1-3H3,(H,21,25)
• InChIKey: OYOSDVFHNMILNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[1-(trimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79487675
• LogD (pH = 7.4): 0.79500836
• Log P: 0.79501003
• 摩尔折射率: 122.6361 cm^3
• 极化性: 43.026085 Å^3
• 极化表面积: 102.76 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: 8
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.99
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4