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

• ChemBase编号: 774967
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3)F)OC)CCC2)CCN(CC1)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H32FN3O2/c1-23-10-12-25(13-11-23)21(26)8-6-17-4-3-9-24(15-17)16-18-5-7-19(22)20(14-18)27-2/h5,7,14,17H,3-4,6,8-13,15-16H2,1-2H3
• InChIKey: XQHIILYAFGYIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]propanoyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9259464
• LogD (pH = 7.4): 1.2465053
• Log P: 2.1714368
• 摩尔折射率: 106.427 cm^3
• 极化性: 41.084248 Å^3
• 极化表面积: 36.02 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: 2.62
• LOG S: -1.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5