3-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 357844
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: C1(=O)N(CCN(C1C)CCCS(=O)(=O)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-14-17(21)20(15-6-8-16(24-4)9-7-15)12-11-19(14)10-5-13-25(22,23)18(2)3/h6-9,14H,5,10-13H2,1-4H3
• InChIKey: PVSKFIJMBLEBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 18.577269
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23557353
• LogD (pH = 7.4): 0.15079631
• Log P: 0.1588154
• 摩尔折射率: 97.3345 cm^3
• 极化性: 38.59588 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6