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

• ChemBase编号: 316055
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)c2cnc(N(CCO)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(9-10-24)17-5-4-16(11-20-17)18(25)23-7-2-3-15(13-23)12-22-8-6-19-14-22/h4-6,8,11,14-15,24H,2-3,7,9-10,12-13H2,1H3
• InChIKey: JVHDLMMWIUGBQB-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}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}(methyl)amino)ethanol
• 别名: 2-[(5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13888173
• LogD (pH = 7.4): 0.41357413
• Log P: 0.4832112
• 摩尔折射率: 97.899 cm^3
• 极化性: 36.29364 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.2
• LOG S: -2.84
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6