N-cyclopropyl-3-[(3-phenylpiperazin-1-yl)sulfonyl]benzamide

• ChemBase编号: 383981
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S(=O)(=O)(N1CC(NCC1)c1ccccc1)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNC(C1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C20H23N3O3S/c24-20(22-17-9-10-17)16-7-4-8-18(13-16)27(25,26)23-12-11-21-19(14-23)15-5-2-1-3-6-15/h1-8,13,17,19,21H,9-12,14H2,(H,22,24)
• InChIKey: KFYWKEVHGMRSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[(3-phenylpiperazin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-cyclopropyl-3-(3-phenylpiperazin-1-ylsulfonyl)benzamide
• 别名: N-cyclopropyl-3-[(3-phenylpiperazin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.113033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64044726
• LogD (pH = 7.4): 1.7440819
• Log P: 1.8148215
• 摩尔折射率: 104.2338 cm^3
• 极化性: 40.987793 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.88
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4