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

• ChemBase编号: 458784
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3Cc4c(CC3)cccc4)ccc2)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C22H26N2O4S/c1-29(26,27)24-13-10-20(11-14-24)28-21-8-4-7-18(15-21)22(25)23-12-9-17-5-2-3-6-19(17)16-23/h2-8,15,20H,9-14,16H2,1H3
• InChIKey: JIKQBAOFPMGLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-(3-{[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): 1.6266679
• LogD (pH = 7.4): 1.6266679
• Log P: 1.6266679
• 摩尔折射率: 112.6385 cm^3
• 极化性: 43.8631 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: 2.56
• LOG S: -4.21
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3