1-{5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 629945
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O2S/c1-14(22)16-5-6-17(24-16)18(23)21-9-3-8-20(10-11-21)13-15-4-2-7-19-12-15/h2,4-7,12H,3,8-11,13H2,1H3
• InChIKey: CUFZAAXBWREKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686589
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63979036
• LogD (pH = 7.4): 1.2696173
• Log P: 1.2880865
• 摩尔折射率: 95.3778 cm^3
• 极化性: 36.133068 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.98
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4