ethyl 4-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 674375
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C23H33N5O2/c1-3-30-23(29)27-14-12-26(13-15-27)21-8-5-10-25(17-21)18-22-24-9-11-28(22)20-7-4-6-19(2)16-20/h4,6-7,9,11,16,21H,3,5,8,10,12-15,17-18H2,1-2H3
• InChIKey: ZZETYFZXZHBUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4444658
• LogD (pH = 7.4): 2.253464
• Log P: 2.798717
• 摩尔折射率: 128.8411 cm^3
• 极化性: 46.614674 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.79
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4