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

• ChemBase编号: 439969
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(CC(=O)N(CC)C)CCC2)CC1
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC)C
• InChI: InChI=1S/C21H34N4O2/c1-4-22(2)21(26)17-23-11-7-8-18(16-23)24-12-14-25(15-13-24)19-9-5-6-10-20(19)27-3/h5-6,9-10,18H,4,7-8,11-17H2,1-3H3
• InChIKey: WPHZATLRXKMPTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93555003
• LogD (pH = 7.4): 0.86843956
• Log P: 1.7301478
• 摩尔折射率: 110.679 cm^3
• 极化性: 42.573616 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.43
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6