N-cycloheptyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 570429
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(NC1CCCCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C25H39N3O2/c1-27-15-11-22(12-16-27)28-17-13-23(14-18-28)30-24-10-6-7-20(19-24)25(29)26-21-8-4-2-3-5-9-21/h6-7,10,19,21-23H,2-5,8-9,11-18H2,1H3,(H,26,29)
• InChIKey: HTGBHUWELFKOAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7923914
• LogD (pH = 7.4): 0.7695113
• Log P: 3.1873424
• 摩尔折射率: 123.0137 cm^3
• 极化性: 47.857315 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: 3.68
• LOG S: -4.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5