dimethyl[2-(4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenoxy)ethyl]amine

• ChemBase编号: 537135
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1ccc(cc1)OCCN(C)C
• Canonical SMILES: CN(CCOc1ccc(cc1)CN1CCN(C[C@@H]1c1ccccc1)C)C
• InChI: InChI=1S/C22H31N3O/c1-23(2)15-16-26-21-11-9-19(10-12-21)17-25-14-13-24(3)18-22(25)20-7-5-4-6-8-20/h4-12,22H,13-18H2,1-3H3/t22-/m1/s1
• InChIKey: XWGCOWSOAGNZGJ-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenoxy)ethyl]amine
• IUPAC传统名: dimethyl[2-(4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenoxy)ethyl]amine
• 别名: N,N-dimethyl-2-(4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3892398
• LogD (pH = 7.4): 1.0666089
• Log P: 3.4069755
• 摩尔折射率: 109.4159 cm^3
• 极化性: 42.921375 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.69
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7