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

• ChemBase编号: 376016
• 分子式: C21H34FN3O2
• 平均质量: 379.5119632
• 单一同位素质量: 379.26350556
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C(N2CCN(CC2)C)C)c(cc1OC)F
• InChI: InChI=1S/C21H34FN3O2/c1-16(25-11-9-23(2)10-12-25)17-5-7-24(8-6-17)15-18-13-20(26-3)21(27-4)14-19(18)22/h13-14,16-17H,5-12,15H2,1-4H3
• InChIKey: QRIKKCVMCLIRJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7395651
• LogD (pH = 7.4): 0.056161363
• Log P: 2.4931035
• 摩尔折射率: 108.4815 cm^3
• 极化性: 42.073704 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.62
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6