ethyl 4-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 395940
• 分子式: C26H40N4O3
• 平均质量: 456.6208
• 单一同位素质量: 456.31004116
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3cc(NC(=O)CC4CCCC4)ccc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1
• InChI: InChI=1S/C26H40N4O3/c1-2-33-26(32)30-16-12-22(13-17-30)27-21-10-14-29(15-11-21)24-9-5-8-23(19-24)28-25(31)18-20-6-3-4-7-20/h5,8-9,19-22,27H,2-4,6-7,10-18H2,1H3,(H,28,31)
• InChIKey: UDCDIZXTDXWGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(1-{3-[(cyclopentylacetyl)amino]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.09315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18596314
• LogD (pH = 7.4): 0.22502732
• Log P: 3.050093
• 摩尔折射率: 132.7768 cm^3
• 极化性: 50.737953 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -6.85
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6