3-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 440447
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H37N3O4/c1-4-25-13-15-27(16-14-25)23(28)8-6-19-9-11-26(12-10-19)24(29)18-20-5-7-21(30-2)22(17-20)31-3/h5,7,17,19H,4,6,8-16,18H2,1-3H3
• InChIKey: IUSSHWFKLYAVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(3,4-dimethoxyphenyl)acetyl]-4-piperidinyl}propanoyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34081835
• LogD (pH = 7.4): 1.2192239
• Log P: 1.486679
• 摩尔折射率: 121.8799 cm^3
• 极化性: 47.318653 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -1.78
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5