1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 339674
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O/c1-27(17-14-21-7-4-3-5-8-21)23-9-6-16-28(19-23)20-25-26-15-18-29(25)22-10-12-24(30-2)13-11-22/h3-5,7-8,10-13,15,18,23H,6,9,14,16-17,19-20H2,1-2H3
• InChIKey: RGMXJUISZKGWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32549316
• LogD (pH = 7.4): 1.8682142
• Log P: 4.090646
• 摩尔折射率: 132.9372 cm^3
• 极化性: 48.401287 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -2.85
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7