1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 392702
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-2-21-11-13-22(14-12-21)15-19(24)23-9-7-16(8-10-23)25-18-6-4-3-5-17(18)20/h3-6,16H,2,7-15H2,1H3
• InChIKey: AWQWHYRUAKKYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
• 别名: 1-{2-[4-(2-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6094864
• LogD (pH = 7.4): 1.1420085
• Log P: 1.7687457
• 摩尔折射率: 101.276 cm^3
• 极化性: 39.63604 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5