1-(4-benzylpiperazin-1-yl)-3-{1-[2-(dimethylamino)acetyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 503767
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)CN(C)C)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H36N4O2/c1-24(2)19-23(29)27-12-6-9-21(18-27)10-11-22(28)26-15-13-25(14-16-26)17-20-7-4-3-5-8-20/h3-5,7-8,21H,6,9-19H2,1-2H3
• InChIKey: ZARIDTQRBVTCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[2-(dimethylamino)acetyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[2-(dimethylamino)acetyl]piperidin-3-yl}propan-1-one
• 别名: (2-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.298397
• LogD (pH = 7.4): 0.7723733
• Log P: 1.3047991
• 摩尔折射率: 117.4476 cm^3
• 极化性: 45.64668 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.64
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7