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

• ChemBase编号: 723848
• 分子式: C19H30ClN3O4S
• 平均质量: 431.9772
• 单一同位素质量: 431.16455514
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCN(CC)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)CC
• InChI: InChI=1S/C19H30ClN3O4S/c1-4-22(5-2)13-10-21-19(24)15-6-7-18(17(20)14-15)27-16-8-11-23(12-9-16)28(3,25)26/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,21,24)
• InChIKey: PGPJIELATCRGQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2464983
• LogD (pH = 7.4): -0.6731577
• Log P: 0.9749353
• 摩尔折射率: 112.1407 cm^3
• 极化性: 43.993774 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5