ethyl 4-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 491811
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NC3Cc4c(C3)cccc4)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N4O3/c1-2-35-28(34)32-17-15-31(16-18-32)27(33)21-7-9-26(10-8-21)30-13-11-24(12-14-30)29-25-19-22-5-3-4-6-23(22)20-25/h3-10,24-25,29H,2,11-20H2,1H3
• InChIKey: DUHDUOCLYNKCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• 别名: ethyl 4-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]benzoyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03946296
• LogD (pH = 7.4): 0.56441534
• Log P: 3.1859431
• 摩尔折射率: 138.5557 cm^3
• 极化性: 52.601177 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.93
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4