2-[methyl(4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)amino]ethan-1-ol

• ChemBase编号: 425708
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCCC1CCN1CCCC1)C
• InChI: InChI=1S/C21H33N3O2/c1-22(16-17-25)19-9-7-18(8-10-19)21(26)24-14-3-2-6-20(24)11-15-23-12-4-5-13-23/h7-10,20,25H,2-6,11-17H2,1H3
• InChIKey: DVYJOSMSEJIONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl(4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)amino]ethanol
• 别名: 2-{methyl[4-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)phenyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.579822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2763747
• LogD (pH = 7.4): 0.07755772
• Log P: 2.083715
• 摩尔折射率: 107.8884 cm^3
• 极化性: 40.76776 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7