1-(1-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 372682
• 分子式: C20H31ClFN3O
• 平均质量: 383.9310432
• 单一同位素质量: 383.21396853
• SMILES: c1(c(c(ccc1F)OC)Cl)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCC(CC1)C(N1CCN(CC1)C)C)F
• InChI: InChI=1S/C20H31ClFN3O/c1-15(25-12-10-23(2)11-13-25)16-6-8-24(9-7-16)14-17-18(22)4-5-19(26-3)20(17)21/h4-5,15-16H,6-14H2,1-3H3
• InChIKey: LROPGSOQAASLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(2-chloro-6-fluoro-3-methoxybenzyl)piperidin-4-yl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5686167
• LogD (pH = 7.4): 0.9676171
• Log P: 3.2548194
• 摩尔折射率: 106.8231 cm^3
• 极化性: 41.452385 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: 2.75
• LOG S: -3.34
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5