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

• ChemBase编号: 448492
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: N1(C2CN(Cc3cc(OCCN(C)C)ccc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C26H38N4O/c1-27(2)18-19-31-26-12-6-8-23(20-26)21-28-13-7-11-25(22-28)30-16-14-29(15-17-30)24-9-4-3-5-10-24/h3-6,8-10,12,20,25H,7,11,13-19,21-22H2,1-2H3
• InChIKey: HUFOKVRYVIAENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(3-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenoxy)ethyl]amine
• IUPAC传统名: dimethyl[2-(3-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenoxy)ethyl]amine
• 别名: N,N-dimethyl-2-(3-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}phenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.41566
• LogD (pH = 7.4): 1.0148872
• Log P: 3.9980648
• 摩尔折射率: 130.8619 cm^3
• 极化性: 50.69085 Å^3
• 极化表面积: 22.19 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: 3.93
• LOG S: -2.29
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 7