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

• ChemBase编号: 710331
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NC3CCN(C(=O)OCC)CC3)CC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1cccc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C27H36N4O4/c1-3-35-27(33)31-17-13-21(14-18-31)28-20-11-15-30(16-12-20)23-8-6-7-22(19-23)29-26(32)24-9-4-5-10-25(24)34-2/h4-10,19-21,28H,3,11-18H2,1-2H3,(H,29,32)
• InChIKey: QEOTWMGVOIPVCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34690475
• LogD (pH = 7.4): 0.063997194
• Log P: 2.889061
• 摩尔折射率: 138.7342 cm^3
• 极化性: 52.508347 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -6.51
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5