N-(dicyclopropylmethyl)-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 511906
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(C(C2CC2)C2CC2)C)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C(C1CC1)C1CC1
• InChI: InChI=1S/C22H33N3O4S/c1-23(2)30(27,28)25-14-12-20(13-15-25)29-19-10-8-18(9-11-19)22(26)24(3)21(16-4-5-16)17-6-7-17/h8-11,16-17,20-21H,4-7,12-15H2,1-3H3
• InChIKey: HZPWTXUAXINMPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4745239
• LogD (pH = 7.4): 1.4745256
• Log P: 1.4745256
• 摩尔折射率: 116.8386 cm^3
• 极化性: 46.133297 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -5.51
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6