1-{[4-(3,5-dimethoxyphenyl)phenyl]methyl}piperazine

• ChemBase编号: 691514
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2ccc(CN3CCNCC3)cc2)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C19H24N2O2/c1-22-18-11-17(12-19(13-18)23-2)16-5-3-15(4-6-16)14-21-9-7-20-8-10-21/h3-6,11-13,20H,7-10,14H2,1-2H3
• InChIKey: JIYSELFVZCFANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3,5-dimethoxyphenyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-{[4-(3,5-dimethoxyphenyl)phenyl]methyl}piperazine
• 别名: 1-[(3',5'-dimethoxybiphenyl-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5842239
• LogD (pH = 7.4): 0.7712724
• Log P: 2.710597
• 摩尔折射率: 93.4187 cm^3
• 极化性: 37.902367 Å^3
• 极化表面积: 33.73 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: 1
• Log P: 2.53
• LOG S: -2.63
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5