3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 656080
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-2-27-15-12-25-23(27)20-26-13-10-21(11-14-26)8-9-24(30)29-18-16-28(17-19-29)22-6-4-3-5-7-22/h3-7,12,15,21H,2,8-11,13-14,16-20H2,1H3
• InChIKey: BCQSGYVVDGJWEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50772613
• LogD (pH = 7.4): 2.1002316
• Log P: 2.534753
• 摩尔折射率: 122.25 cm^3
• 极化性: 46.699028 Å^3
• 极化表面积: 44.61 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: 1.5
• LOG S: -3.72
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6