3-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]sulfonyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 849327
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)(CO)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: OCC1(C)CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C18H27N3O4S/c1-18(13-22)6-9-21(10-7-18)26(24,25)16-4-2-3-14(11-16)17(23)20-15-5-8-19-12-15/h2-4,11,15,19,22H,5-10,12-13H2,1H3,(H,20,23)
• InChIKey: VPCSRJMPBQBEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]sulfonyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-[4-(hydroxymethyl)-4-methylpiperidin-1-ylsulfonyl]-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]sulfonyl}-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.05564
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3914404
• LogD (pH = 7.4): -2.970122
• Log P: -0.15859528
• 摩尔折射率: 100.2158 cm^3
• 极化性: 39.42001 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4