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

• ChemBase编号: 779012
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: c1(cc(c(cc1C)OC)C)CN1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O/c1-17-13-21(25-4)18(2)12-20(17)16-24-7-5-6-19(15-24)14-23-10-8-22(3)9-11-23/h12-13,19H,5-11,14-16H2,1-4H3
• InChIKey: NHUDVYYVLYRZFK-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}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine
• 别名: 1-{[1-(4-methoxy-2,5-dimethylbenzyl)piperidin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7258155
• LogD (pH = 7.4): 0.28276765
• Log P: 3.1598973
• 摩尔折射率: 107.3667 cm^3
• 极化性: 41.626614 Å^3

Provided by Chembridge

• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.84