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

• ChemBase编号: 394292
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2cc(c(cc2C)C)CN2CCN(CC2)C)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cc(CN2CCN(CC2)C)c(cc1C)C
• InChI: InChI=1S/C21H35N3O/c1-17-11-18(2)21(15-24-6-5-19(13-24)16-25-4)12-20(17)14-23-9-7-22(3)8-10-23/h11-12,19H,5-10,13-16H2,1-4H3
• InChIKey: OITVEIKJGGMAHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine
• 别名: 1-(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2,4-dimethylbenzyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4170141
• LogD (pH = 7.4): -0.45401886
• Log P: 2.7487767
• 摩尔折射率: 107.8696 cm^3
• 极化性: 41.638348 Å^3
• 极化表面积: 18.95 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: 1.24
• LOG S: -1.77
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6