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

• ChemBase编号: 852637
• 分子式: C23H36ClN3O
• 平均质量: 406.00444
• 单一同位素质量: 405.25469047
• SMILES: N1(C(=O)CCC2CCN(C(Cc3ccc(Cl)cc3)C)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H36ClN3O/c1-3-25-14-16-27(17-15-25)23(28)9-6-20-10-12-26(13-11-20)19(2)18-21-4-7-22(24)8-5-21/h4-5,7-8,19-20H,3,6,9-18H2,1-2H3
• InChIKey: FWEWHOXBLZOBFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4781525
• LogD (pH = 7.4): 1.2141844
• Log P: 3.7745414
• 摩尔折射率: 118.5516 cm^3
• 极化性: 46.222404 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6