N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 832344
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: C(=O)(N(CC1OCCOC1)C)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C24H37N3O4/c1-25-10-6-20(7-11-25)27-12-8-21(9-13-27)31-22-5-3-4-19(16-22)24(28)26(2)17-23-18-29-14-15-30-23/h3-5,16,20-21,23H,6-15,17-18H2,1-2H3
• InChIKey: WCNAILMBDUFBEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0179768
• LogD (pH = 7.4): -1.455703
• Log P: 0.96147037
• 摩尔折射率: 122.0834 cm^3
• 极化性: 47.398144 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.24
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6