2-({5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol

• ChemBase编号: 565181
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)c2cnc(NCCO)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H23N5O2/c23-9-6-19-16-4-3-15(10-20-16)17(24)22-7-1-2-14(12-22)11-21-8-5-18-13-21/h3-5,8,10,13-14,23H,1-2,6-7,9,11-12H2,(H,19,20)
• InChIKey: HVVAANWPHQXNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethanol
• 别名: 2-[(5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.585695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8076161
• LogD (pH = 7.4): -0.22223794
• Log P: -0.15205455
• 摩尔折射率: 93.6642 cm^3
• 极化性: 34.458187 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.54
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6