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

• ChemBase编号: 788738
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: N1(C(=O)CCC2CCN(Cc3c(cc(cc3)OC)F)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C22H34FN3O2/c1-3-24-12-14-26(15-13-24)22(27)7-4-18-8-10-25(11-9-18)17-19-5-6-20(28-2)16-21(19)23/h5-6,16,18H,3-4,7-15,17H2,1-2H3
• InChIKey: XGDIEXUPUMFNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-{3-[1-(2-fluoro-4-methoxybenzyl)-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): -1.896514
• LogD (pH = 7.4): 1.4327922
• Log P: 2.4502912
• 摩尔折射率: 111.2526 cm^3
• 极化性: 42.923008 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -1.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5