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

• ChemBase编号: 423943
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(C(=O)c2cc(OC3CCN(C4CCN(CC4)C)CC3)ccc2)Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O2/c1-28-14-10-24(11-15-28)29-17-12-25(13-18-29)32-26-8-4-7-22(19-26)27(31)30-16-9-21-5-2-3-6-23(21)20-30/h2-8,19,24-25H,9-18,20H2,1H3
• InChIKey: YVPXZVSZWYNCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)-3,4-dihydro-1H-isoquinoline
• 别名: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenoxy]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0478141
• LogD (pH = 7.4): 0.51457834
• Log P: 2.931541
• 摩尔折射率: 130.2174 cm^3
• 极化性: 50.08812 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.76
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4