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

• ChemBase编号: 841103
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCC)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-3-21-20(24)16-5-4-6-19(15-16)25-18-9-13-23(14-10-18)17-7-11-22(2)12-8-17/h4-6,15,17-18H,3,7-14H2,1-2H3,(H,21,24)
• InChIKey: LOGCPIKAQOGXMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.605639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.679478
• LogD (pH = 7.4): -1.1176468
• Log P: 1.3003111
• 摩尔折射率: 102.1471 cm^3
• 极化性: 39.372314 Å^3

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.86