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

• ChemBase编号: 512019
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3cc(NC(=O)CCCc4ccccc4)ccc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C29H40N4O3/c1-2-36-29(35)33-20-16-25(17-21-33)30-24-14-18-32(19-15-24)27-12-7-11-26(22-27)31-28(34)13-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-12,22,24-25,30H,2,6,10,13-21H2,1H3,(H,31,34)
• InChIKey: ISRSEFIQMYICDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6799785
• LogD (pH = 7.4): 1.0909693
• Log P: 3.916035
• 摩尔折射率: 145.5244 cm^3
• 极化性: 55.53647 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -7.76
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8