3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 639757
• 分子式: C17H26ClN3O4S
• 平均质量: 403.92404
• 单一同位素质量: 403.13325501
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H26ClN3O4S/c1-20(2)11-8-19-17(22)13-4-5-16(15(18)12-13)25-14-6-9-21(10-7-14)26(3,23)24/h4-5,12,14H,6-11H2,1-3H3,(H,19,22)
• InChIKey: ILCGOZPWZLTWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.673976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6264596
• LogD (pH = 7.4): -0.877883
• Log P: 0.2613194
• 摩尔折射率: 102.6435 cm^3
• 极化性: 40.331707 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.77
• LOG S: -3.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6