1-[(3-methylphenyl)methyl]-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine

• ChemBase编号: 456075
• 分子式: C24H27N3
• 平均质量: 357.49128
• 单一同位素质量: 357.22049788
• SMILES: N1(Cc2cc(ccc2)C)CCN(Cc2ccc(c3ncccc3)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C24H27N3/c1-20-5-4-6-22(17-20)19-27-15-13-26(14-16-27)18-21-8-10-23(11-9-21)24-7-2-3-12-25-24/h2-12,17H,13-16,18-19H2,1H3
• InChIKey: ALYXPJHOIBSDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine
• 别名: 1-(3-methylbenzyl)-4-[4-(2-pyridinyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9258341
• LogD (pH = 7.4): 3.7097733
• Log P: 4.81506
• 摩尔折射率: 112.9119 cm^3
• 极化性: 45.28593 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.63
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5