1-(2-methoxyphenyl)-4-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 401690
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3c(OC)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C24H33N3O2/c1-28-23-11-5-3-8-20(23)18-25-13-7-9-21(19-25)26-14-16-27(17-15-26)22-10-4-6-12-24(22)29-2/h3-6,8,10-12,21H,7,9,13-19H2,1-2H3
• InChIKey: KYXLEYHUGWTMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}piperazine
• 别名: 1-[1-(2-methoxybenzyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6653435
• LogD (pH = 7.4): 2.422291
• Log P: 3.821749
• 摩尔折射率: 119.306 cm^3
• 极化性: 46.126766 Å^3
• 极化表面积: 28.18 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: 3.85
• LOG S: -2.66
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4