3-{[1-(piperidin-1-ylmethyl)cyclopropyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 629232
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(NC1(CC1)CN1CCCCC1)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NC1(CC1)CN1CCCCC1
• InChI: InChI=1S/C19H27N3O3S/c1-2-11-20-18(23)16-7-6-8-17(14-16)26(24,25)21-19(9-10-19)15-22-12-4-3-5-13-22/h2,6-8,14,21H,1,3-5,9-13,15H2,(H,20,23)
• InChIKey: SEEMLPWNXNJPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(piperidin-1-ylmethyl)cyclopropyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-{[1-(piperidin-1-ylmethyl)cyclopropyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-({[1-(piperidin-1-ylmethyl)cyclopropyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.863279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41886565
• LogD (pH = 7.4): 1.3126518
• Log P: 1.8668628
• 摩尔折射率: 103.5123 cm^3
• 极化性: 40.3664 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7