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

• ChemBase编号: 394584
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: C(=O)(c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C)CCO
• InChI: InChI=1S/C22H35N3O4/c1-23-9-5-19(6-10-23)24-11-7-20(8-12-24)29-21-4-2-3-18(17-21)22(28)25(13-15-26)14-16-27/h2-4,17,19-20,26-27H,5-16H2,1H3
• InChIKey: LERLCPWYKGHRKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.192394
• LogD (pH = 7.4): -2.63002
• Log P: -0.2130248
• 摩尔折射率: 114.8798 cm^3
• 极化性: 44.300644 Å^3
• 极化表面积: 76.48 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: 2
• Log P: 0.26
• LOG S: -1.36
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 8