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

• ChemBase编号: 693120
• 分子式: C20H30ClN3O4S
• 平均质量: 443.9879
• 单一同位素质量: 443.16455514
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCC3N(CCC3)C)cc2)Cl)CC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H30ClN3O4S/c1-23-11-3-4-16(23)7-10-22-20(25)15-5-6-19(18(21)14-15)28-17-8-12-24(13-9-17)29(2,26)27/h5-6,14,16-17H,3-4,7-13H2,1-2H3,(H,22,25)
• InChIKey: UCVIQUKAOHCOGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5477219
• LogD (pH = 7.4): -1.1373338
• Log P: 0.78684366
• 摩尔折射率: 114.7201 cm^3
• 极化性: 45.109863 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.35
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6