N-(2,3-dihydro-1H-inden-1-yl)-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 600490
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: C(=O)(NC1c2c(CC1)cccc2)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C27H35N3O2/c1-29-15-11-22(12-16-29)30-17-13-23(14-18-30)32-24-7-4-6-21(19-24)27(31)28-26-10-9-20-5-2-3-8-25(20)26/h2-8,19,22-23,26H,9-18H2,1H3,(H,28,31)
• InChIKey: ZPDGIKOXKCXNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.6592045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7674685
• LogD (pH = 7.4): 0.794518
• Log P: 3.2122006
• 摩尔折射率: 129.5919 cm^3
• 极化性: 50.08805 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5