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

• ChemBase编号: 546259
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3ccc(C(=O)OC)cc3)CC2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H33N3O3/c1-32-26(31)21-8-6-19(7-9-21)18-27-22-14-16-29(17-15-22)24-12-10-20(11-13-24)25(30)28-23-4-2-3-5-23/h6-13,22-23,27H,2-5,14-18H2,1H3,(H,28,30)
• InChIKey: AMOROPZVYJUKOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7142131
• LogD (pH = 7.4): 1.838105
• Log P: 3.8820162
• 摩尔折射率: 127.6692 cm^3
• 极化性: 48.633827 Å^3
• 极化表面积: 70.67 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: 4.04
• LOG S: -6.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7