1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 548367
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H35N3O2/c1-20-8-4-5-11-23(20)28-16-14-27(15-17-28)22-10-7-13-26(19-22)18-21-9-6-12-24(29-2)25(21)30-3/h4-6,8-9,11-12,22H,7,10,13-19H2,1-3H3
• InChIKey: VINNPEONMNZKDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.245929
• LogD (pH = 7.4): 3.0361798
• Log P: 4.3351703
• 摩尔折射率: 124.3472 cm^3
• 极化性: 47.89346 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: 4.07
• LOG S: -3.06
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4