1-[(3-chlorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazine

• ChemBase编号: 482929
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: c1(c(ccc(c1)CN1CCN(Cc2cc(Cl)ccc2)CC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H27ClN2O2/c1-25-16-19-12-18(6-7-21(19)26-2)15-24-10-8-23(9-11-24)14-17-4-3-5-20(22)13-17/h3-7,12-13H,8-11,14-16H2,1-2H3
• InChIKey: LPLOGGVKQUOIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazine
• 别名: 1-(3-chlorobenzyl)-4-[4-methoxy-3-(methoxymethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6877993
• LogD (pH = 7.4): 3.37402
• Log P: 3.8083854
• 摩尔折射率: 108.0985 cm^3
• 极化性: 42.04001 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.23
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7