dimethyl[3-(2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenoxy)propyl]amine

• ChemBase编号: 444680
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1c(OCCCN(C)C)cccc1
• Canonical SMILES: CN(CCCOc1ccccc1CN1CCN(C[C@@H]1c1ccccc1)C)C
• InChI: InChI=1S/C23H33N3O/c1-24(2)14-9-17-27-23-13-8-7-12-21(23)18-26-16-15-25(3)19-22(26)20-10-5-4-6-11-20/h4-8,10-13,22H,9,14-19H2,1-3H3/t22-/m1/s1
• InChIKey: UJINXVNJZHIJNF-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenoxy)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenoxy)propyl]amine
• 别名: N,N-dimethyl-3-(2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenoxy)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.425783
• LogD (pH = 7.4): 0.8042677
• Log P: 3.4669354
• 摩尔折射率: 114.2813 cm^3
• 极化性: 44.768276 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.85
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8