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

• ChemBase编号: 534678
• 分子式: C20H29N5O4S
• 平均质量: 435.54036
• 单一同位素质量: 435.19402543
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2n(ccn2)CC)cc1)N(C)C
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H29N5O4S/c1-4-24-14-11-21-19(24)15-22-20(26)16-5-7-17(8-6-16)29-18-9-12-25(13-10-18)30(27,28)23(2)3/h5-8,11,14,18H,4,9-10,12-13,15H2,1-3H3,(H,22,26)
• InChIKey: KDXPJDPVZISICF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6478387
• LogD (pH = 7.4): -0.12729105
• Log P: -0.11041851
• 摩尔折射率: 114.9274 cm^3
• 极化性: 44.73823 Å^3
• 极化表面积: 96.77 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: 8
• 质子供体: 1
• Log P: 0.37
• LOG S: -5.35
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5