methyl 4-[({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)methyl]benzoate

• ChemBase编号: 615765
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCc3ccc(C(=O)OC)cc3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C27H36N4O3/c1-3-29-16-18-31(19-17-29)26(32)22-8-10-25(11-9-22)30-14-12-24(13-15-30)28-20-21-4-6-23(7-5-21)27(33)34-2/h4-11,24,28H,3,12-20H2,1-2H3
• InChIKey: FJGNVFZNRMIWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)methyl]benzoate
• 别名: methyl 4-{[(1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9005358
• LogD (pH = 7.4): 0.7042025
• Log P: 2.954918
• 摩尔折射率: 136.9514 cm^3
• 极化性: 52.002537 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 3.69
• LOG S: -4.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6