1-({6-[4-(benzyloxy)-2-methylphenyl]pyridin-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 560664
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: n1c(c2c(cc(OCc3ccccc3)cc2)C)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1C)OCc1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-20-16-23(29-19-21-6-4-3-5-7-21)9-10-24(20)25-11-8-22(17-26-25)18-28-14-12-27(2)13-15-28/h3-11,16-17H,12-15,18-19H2,1-2H3
• InChIKey: VONOHTSABIDTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-[4-(benzyloxy)-2-methylphenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({6-[4-(benzyloxy)-2-methylphenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({6-[4-(benzyloxy)-2-methylphenyl]pyridin-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.981478
• LogD (pH = 7.4): 3.7560754
• Log P: 4.6573887
• 摩尔折射率: 119.3751 cm^3
• 极化性: 47.73907 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.8
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6