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

• ChemBase编号: 748122
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cc(C)cc(c1C)CN1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O/c1-17-12-19(14-23-10-8-22(3)9-11-23)18(2)20(13-17)15-24-7-5-6-21(24)16-25-4/h12-13,21H,5-11,14-16H2,1-4H3/t21-/m0/s1
• InChIKey: CAOJDHVONXNGLM-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9963212
• LogD (pH = 7.4): 0.09003779
• Log P: 3.1485908
• 摩尔折射率: 107.5306 cm^3
• 极化性: 41.63806 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: 1.47
• LOG S: -1.97
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6