1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 652000
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(c(cc3C)OC)C)CCC2)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C26H37N3O2/c1-20-17-26(31-4)21(2)16-22(20)18-27-11-7-8-23(19-27)28-12-14-29(15-13-28)24-9-5-6-10-25(24)30-3/h5-6,9-10,16-17,23H,7-8,11-15,18-19H2,1-4H3
• InChIKey: RSMBRCQRAMTPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• 别名: 1-[1-(4-methoxy-2,5-dimethylbenzyl)-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): 1.4342501
• LogD (pH = 7.4): 3.023395
• Log P: 4.848592
• 摩尔折射率: 129.3884 cm^3
• 极化性: 49.659534 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: 4.8
• LOG S: -3.65
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4