1-(1-{1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 645029
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C(C2CCN(Cc3c(ccc(c3)F)OC)CC2)C)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)C(N1CCN(CC1)C)C)F
• InChI: InChI=1S/C20H32FN3O/c1-16(24-12-10-22(2)11-13-24)17-6-8-23(9-7-17)15-18-14-19(21)4-5-20(18)25-3/h4-5,14,16-17H,6-13,15H2,1-3H3
• InChIKey: IOIUQEWHRQXILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(5-fluoro-2-methoxybenzyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8532355
• LogD (pH = 7.4): 0.057726428
• Log P: 2.6507747
• 摩尔折射率: 102.0183 cm^3
• 极化性: 39.553867 Å^3
• 极化表面积: 18.95 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: 2.08
• LOG S: -2.52
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5