4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(piperidin-1-yl)ethyl]benzamide

• ChemBase编号: 390931
• 分子式: C21H34N4O4S
• 平均质量: 438.58406
• 单一同位素质量: 438.23007659
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCN2CCCCC2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCCN1CCCCC1
• InChI: InChI=1S/C21H34N4O4S/c1-23(2)30(27,28)25-15-10-20(11-16-25)29-19-8-6-18(7-9-19)21(26)22-12-17-24-13-4-3-5-14-24/h6-9,20H,3-5,10-17H2,1-2H3,(H,22,26)
• InChIKey: NJWOGZMPIBUKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(piperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(piperidin-1-yl)ethyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[2-(1-piperidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.046644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1654625
• LogD (pH = 7.4): -0.3915841
• Log P: 0.49893856
• 摩尔折射率: 118.5488 cm^3
• 极化性: 46.54733 Å^3
• 极化表面积: 82.19 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.85
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6