ethyl 1-{[3-({1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 490173
• 分子式: C30H38N4O5
• 平均质量: 534.64652
• 单一同位素质量: 534.28422034
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Oc3cc(CN4C(C(=O)OCC)CCCC4)ccc3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C30H38N4O5/c1-2-38-29(36)27-11-3-4-15-33(27)21-22-7-5-10-26(19-22)39-25-12-16-32(17-13-25)28(35)23-8-6-9-24(20-23)34-18-14-31-30(34)37/h5-10,19-20,25,27H,2-4,11-18,21H2,1H3,(H,31,37)
• InChIKey: KQRXMQHZFKMXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-({1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[3-({1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-[3-({1-[3-(2-oxo-1-imidazolidinyl)benzoyl]-4-piperidinyl}oxy)benzyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5800864
• LogD (pH = 7.4): 2.6618526
• Log P: 2.728236
• 摩尔折射率: 148.5296 cm^3
• 极化性: 57.18467 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.09
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7