2-{[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl](methyl)amino}ethan-1-ol

• ChemBase编号: 703609
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-22(14-15-25)19-9-8-17(16-21-19)20(26)24-11-5-10-23(12-13-24)18-6-3-2-4-7-18/h8-9,16,18,25H,2-7,10-15H2,1H3
• InChIKey: MWLQETOOKFKJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl](methyl)amino}ethanol
• 别名: 2-[{5-[(4-cyclohexyl-1,4-diazepan-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): -1.4908328
• LogD (pH = 7.4): 0.14806928
• Log P: 1.772315
• 摩尔折射率: 105.737 cm^3
• 极化性: 39.873615 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.41
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5