ethyl 4-[(1-{4-[2-(4-methoxyphenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate

• ChemBase编号: 587861
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(NC(=O)Cc4ccc(cc4)OC)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H38N4O4/c1-3-36-28(34)32-18-14-24(15-19-32)29-23-12-16-31(17-13-23)25-8-6-22(7-9-25)30-27(33)20-21-4-10-26(35-2)11-5-21/h4-11,23-24,29H,3,12-20H2,1-2H3,(H,30,33)
• InChIKey: QTPXTUZPBHACLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1-{4-[2-(4-methoxyphenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(1-{4-[2-(4-methoxyphenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(4-{[(4-methoxyphenyl)acetyl]amino}phenyl)-4-piperidinyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.493008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36977196
• LogD (pH = 7.4): 0.044121407
• Log P: 2.8692265
• 摩尔折射率: 142.7856 cm^3
• 极化性: 54.36807 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.81
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6