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

• ChemBase编号: 786951
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: n1c(c2cc(OCc3ccccc3)ccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-26-12-14-27(15-13-26)18-21-10-11-24(25-17-21)22-8-5-9-23(16-22)28-19-20-6-3-2-4-7-20/h2-11,16-17H,12-15,18-19H2,1H3
• InChIKey: DUBHOGKISDVJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-[3-(benzyloxy)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({6-[3-(benzyloxy)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({6-[3-(benzyloxy)phenyl]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): 1.4739991
• LogD (pH = 7.4): 3.2487788
• Log P: 4.143967
• 摩尔折射率: 114.3339 cm^3
• 极化性: 45.976746 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: 2.75
• LOG S: -3.26
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6