1-(4-ethylpiperazin-1-yl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propan-1-one

• ChemBase编号: 837561
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(C(=O)CCC2CCN(CC2)C(CCc2ccccc2)C)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(CCc1ccccc1)C
• InChI: InChI=1S/C24H39N3O/c1-3-25-17-19-27(20-18-25)24(28)12-11-23-13-15-26(16-14-23)21(2)9-10-22-7-5-4-6-8-22/h4-8,21,23H,3,9-20H2,1-2H3
• InChIKey: BCAQBEOQWVHTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(1-methyl-3-phenylpropyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6811626
• LogD (pH = 7.4): 0.7030951
• Log P: 3.6150653
• 摩尔折射率: 118.3478 cm^3
• 极化性: 46.23638 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.57
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7