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

• ChemBase编号: 514796
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(16-17-26)20-11-8-18(9-12-20)22(27)25-15-5-3-7-21(25)13-10-19-6-2-4-14-23-19/h2,4,6,8-9,11-12,14,21,26H,3,5,7,10,13,15-17H2,1H3
• InChIKey: SKQYQGJKBXZQTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6658175
• LogD (pH = 7.4): 2.7126267
• Log P: 2.7132597
• 摩尔折射率: 108.8508 cm^3
• 极化性: 41.29867 Å^3
• 极化表面积: 56.67 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: 2.11
• LOG S: -2.38
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7