5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)pyridin-2-amine

• ChemBase编号: 718057
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)c2cnc(NCCOC)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: COCCNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H25N5O2/c1-25-10-7-20-17-5-4-16(11-21-17)18(24)23-8-2-3-15(13-23)12-22-9-6-19-14-22/h4-6,9,11,14-15H,2-3,7-8,10,12-13H2,1H3,(H,20,21)
• InChIKey: ZZCWLULXZIJDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)pyridin-2-amine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}-N-(2-methoxyethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.293558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16446784
• LogD (pH = 7.4): 0.42088893
• Log P: 0.49107197
• 摩尔折射率: 98.4154 cm^3
• 极化性: 36.36526 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.96
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7