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

• ChemBase编号: 849195
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-14-9-20-18-8-7-16(15-21-18)19(25)23-11-4-10-22(12-13-23)17-5-2-1-3-6-17/h7-8,15,17,24H,1-6,9-14H2,(H,20,21)
• InChIKey: HKWNZUNLEHMWEA-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]amino}ethan-1-ol
• IUPAC传统名: 2-{[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl]amino}ethanol
• 别名: 2-({5-[(4-cyclohexyl-1,4-diazepan-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): -2.1483817
• LogD (pH = 7.4): -0.48933038
• Log P: 1.1370493
• 摩尔折射率: 101.5022 cm^3
• 极化性: 38.034344 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 1.62
• LOG S: -3.11
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5