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

• ChemBase编号: 384636
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(N(C1CCCCC1)C)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C25H39N3O2/c1-26-15-11-22(12-16-26)28-17-13-23(14-18-28)30-24-10-6-7-20(19-24)25(29)27(2)21-8-4-3-5-9-21/h6-7,10,19,21-23H,3-5,8-9,11-18H2,1-2H3
• InChIKey: XCFLTOWLROVCIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0129802
• LogD (pH = 7.4): 0.54931533
• Log P: 2.9664497
• 摩尔折射率: 123.3094 cm^3
• 极化性: 47.85711 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.88
• LOG S: -3.37
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5