N-(1,4-dioxan-2-ylmethyl)-3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzamide

• ChemBase编号: 574038
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NCC2OCCOC2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C18H24N2O5S/c1-14-5-7-20(8-6-14)26(22,23)17-4-2-3-15(11-17)18(21)19-12-16-13-24-9-10-25-16/h2-5,11,16H,6-10,12-13H2,1H3,(H,19,21)
• InChIKey: AZUFFZMEHFVNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.974121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78294927
• LogD (pH = 7.4): 0.78294927
• Log P: 0.7829494
• 摩尔折射率: 99.1592 cm^3
• 极化性: 38.439 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4