1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-4-propylpiperazine

• ChemBase编号: 572334
• 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)N3CCN(CC3)CCC)cc2)Cl)CC1)C
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H30ClN3O4S/c1-3-8-22-11-13-23(14-12-22)20(25)16-4-5-19(18(21)15-16)28-17-6-9-24(10-7-17)29(2,26)27/h4-5,15,17H,3,6-14H2,1-2H3
• InChIKey: SXFTUIXCTJQXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-4-propylpiperazine
• IUPAC传统名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-4-propylpiperazine
• 别名: 1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-4-propylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6896259
• LogD (pH = 7.4): 0.89822394
• Log P: 1.1928009
• 摩尔折射率: 114.8438 cm^3
• 极化性: 45.10964 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.9
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3