1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-4-(propan-2-yl)piperazine

• ChemBase编号: 523723
• 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)C(C)C)cc2)Cl)CC1)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H30ClN3O4S/c1-15(2)22-10-12-23(13-11-22)20(25)16-4-5-19(18(21)14-16)28-17-6-8-24(9-7-17)29(3,26)27/h4-5,14-15,17H,6-13H2,1-3H3
• InChIKey: QKJBNBQVUQSFQF-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-(propan-2-yl)piperazine
• IUPAC传统名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-4-isopropylpiperazine
• 别名: 1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-4-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7679852
• LogD (pH = 7.4): 0.806135
• Log P: 1.0868535
• 摩尔折射率: 114.7386 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.77
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3