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

• ChemBase编号: 358849
• 分子式: C22H25ClN2O4S
• 平均质量: 448.9629
• 单一同位素质量: 448.12235597
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3Cc4c(CC3)cccc4)cc2)Cl)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C22H25ClN2O4S/c1-30(27,28)25-12-9-19(10-13-25)29-21-7-6-17(14-20(21)23)22(26)24-11-8-16-4-2-3-5-18(16)15-24/h2-7,14,19H,8-13,15H2,1H3
• InChIKey: VLMWRRKAKCYJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2307124
• LogD (pH = 7.4): 2.2307127
• Log P: 2.2307127
• 摩尔折射率: 117.4433 cm^3
• 极化性: 45.781246 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.96
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3