1-[(2,3-dichloro-4-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 763015
• 分子式: C16H23Cl2N3
• 平均质量: 328.27992
• 单一同位素质量: 327.12690311
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: Cc1ccc(c(c1Cl)Cl)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C16H23Cl2N3/c1-12-2-3-13(16(18)15(12)17)11-20-6-8-21(9-7-20)14-4-5-19-10-14/h2-3,14,19H,4-11H2,1H3
• InChIKey: JRIDJUUFYWTFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dichloro-4-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(2,3-dichloro-4-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-(2,3-dichloro-4-methylbenzyl)-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2400626
• LogD (pH = 7.4): 0.009763539
• Log P: 3.0670714
• 摩尔折射率: 90.5926 cm^3
• 极化性: 35.546257 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.26
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3