N-benzyl-4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase编号: 734434
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)NCc1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-2-26-14-6-9-21(26)18-24-22(28)11-10-19-12-15-27(16-13-19)23(29)25-17-20-7-4-3-5-8-20/h3-5,7-8,19,21H,2,6,9-18H2,1H3,(H,24,28)(H,25,29)
• InChIKey: HWMBCWHHUXCALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• 别名: N-benzyl-4-(3-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-3-oxopropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.121662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1179256
• LogD (pH = 7.4): 0.5419995
• Log P: 1.9956987
• 摩尔折射率: 116.7011 cm^3
• 极化性: 45.253963 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.75
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8