N-ethyl-3,4,5-trimethoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 669500
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(OC)c(c(c1)OC)OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H39N3O4/c1-6-26(24(28)19-15-21(29-3)23(31-5)22(16-19)30-4)17-18-7-13-27(14-8-18)20-9-11-25(2)12-10-20/h15-16,18,20H,6-14,17H2,1-5H3
• InChIKey: PLZYMSMVZVZVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,4,5-trimethoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-ethyl-3,4,5-trimethoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: N-ethyl-3,4,5-trimethoxy-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.415521
• LogD (pH = 7.4): -1.0890808
• Log P: 1.6692454
• 摩尔折射率: 124.7882 cm^3
• 极化性: 48.09523 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.76
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4