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

• ChemBase编号: 452508
• 分子式: C20H31F2N3O
• 平均质量: 367.4764464
• 单一同位素质量: 367.24351907
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)C(N1CCN(CC1)C)C)F)F
• InChI: InChI=1S/C20H31F2N3O/c1-15(25-12-10-23(2)11-13-25)16-6-8-24(9-7-16)14-17-19(26-3)5-4-18(21)20(17)22/h4-5,15-16H,6-14H2,1-3H3
• InChIKey: YQLVAEHDJAUSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(2,3-difluoro-6-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): -2.008639
• LogD (pH = 7.4): 0.5116822
• Log P: 2.7934766
• 摩尔折射率: 102.2347 cm^3
• 极化性: 39.217922 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: 2.09
• LOG S: -2.66
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5