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

• ChemBase编号: 794336
• 分子式: C22H35ClN4O2
• 平均质量: 422.9919
• 单一同位素质量: 422.24485406
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCN(CC1)C)C
• InChI: InChI=1S/C22H35ClN4O2/c1-25(2)15-10-24-22(28)17-4-5-21(20(23)16-17)29-19-8-13-27(14-9-19)18-6-11-26(3)12-7-18/h4-5,16,18-19H,6-15H2,1-3H3,(H,24,28)
• InChIKey: FSNPXHDTNUMOIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.2769885
• LogD (pH = 7.4): -1.9385631
• Log P: 1.5661924
• 摩尔折射率: 120.2224 cm^3
• 极化性: 46.468468 Å^3
• 极化表面积: 48.05 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: 1.78
• LOG S: -2.73
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6