2-({4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 675202
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H25N3O2S/c1-16-15-21-8-7-19(16)22-9-2-10-23(12-11-22)20(25)17-3-5-18(6-4-17)26-14-13-24/h3-8,15,24H,2,9-14H2,1H3
• InChIKey: MVXUEYJZFBQQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.482792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0591506
• LogD (pH = 7.4): 1.1193492
• Log P: 2.0436165
• 摩尔折射率: 108.4825 cm^3
• 极化性: 40.581078 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5