N-(2-methoxyethyl)-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 365688
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-23-11-6-18(7-12-23)24-13-8-19(9-14-24)27-20-5-3-4-17(16-20)21(25)22-10-15-26-2/h3-5,16,18-19H,6-15H2,1-2H3,(H,22,25)
• InChIKey: TXJKHCCMPBRPLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.569985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.083228
• LogD (pH = 7.4): -1.5213535
• Log P: 0.89652765
• 摩尔折射率: 108.442 cm^3
• 极化性: 41.90507 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.2
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7