3-[(4-methylpiperazin-1-yl)sulfonyl]-N-(oxolan-2-ylmethyl)-5-phenylbenzamide

• ChemBase编号: 861817
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCC2)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C23H29N3O4S/c1-25-9-11-26(12-10-25)31(28,29)22-15-19(18-6-3-2-4-7-18)14-20(16-22)23(27)24-17-21-8-5-13-30-21/h2-4,6-7,14-16,21H,5,8-13,17H2,1H3,(H,24,27)
• InChIKey: GALAQTGETXTKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-N-(oxolan-2-ylmethyl)-5-phenylbenzamide
• IUPAC传统名: 3-(4-methylpiperazin-1-ylsulfonyl)-N-(oxolan-2-ylmethyl)-5-phenylbenzamide
• 别名: 5-[(4-methyl-1-piperazinyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.100091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4355481
• LogD (pH = 7.4): 1.998888
• Log P: 2.013879
• 摩尔折射率: 121.4254 cm^3
• 极化性: 48.55109 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.15
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5