2-(4-ethylpiperazin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 670809
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H40N4O2/c1-4-26-14-16-28(17-15-26)20-24(29)25(2)18-21-8-7-12-27(19-21)13-11-22-9-5-6-10-23(22)30-3/h5-6,9-10,21H,4,7-8,11-20H2,1-3H3
• InChIKey: NWVCCOHDIMUCSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 摩尔折射率: 124.4881 cm^3
• 极化性: 48.41542 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.643686
• LogD (pH = 7.4): -0.27438548
• Log P: 1.8969165

Provided by Chembridge

• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -0.53