N-(prop-2-en-1-yl)-3-[(3-propoxypiperidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 404950
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1CC(OCCC)CCC1)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: CCCOC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC=C
• InChI: InChI=1S/C18H26N2O4S/c1-3-10-19-18(21)15-7-5-9-17(13-15)25(22,23)20-11-6-8-16(14-20)24-12-4-2/h3,5,7,9,13,16H,1,4,6,8,10-12,14H2,2H3,(H,19,21)
• InChIKey: XAYKZSWKLFGNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-3-[(3-propoxypiperidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(prop-2-en-1-yl)-3-(3-propoxypiperidin-1-ylsulfonyl)benzamide
• 别名: N-allyl-3-[(3-propoxypiperidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.017806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.130114
• LogD (pH = 7.4): 2.130114
• Log P: 2.1301143
• 摩尔折射率: 98.6744 cm^3
• 极化性: 38.434166 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7