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

• ChemBase编号: 637422
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(=O)CCC2CCN(C(Cc3c(OC)cccc3)C)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(Cc1ccccc1OC)C
• InChI: InChI=1S/C24H39N3O2/c1-4-25-15-17-27(18-16-25)24(28)10-9-21-11-13-26(14-12-21)20(2)19-22-7-5-6-8-23(22)29-3/h5-8,20-21H,4,9-19H2,1-3H3
• InChIKey: QUHAHJSNNZVQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1911502
• LogD (pH = 7.4): 0.6794304
• Log P: 3.0128255
• 摩尔折射率: 120.21 cm^3
• 极化性: 46.890354 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -1.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6