3-{5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 845889
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(CCN(Cc2scc(C#CCO)c2)CCC1)C1CCCCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H28N2OS/c22-13-4-6-17-14-19(23-16-17)15-20-9-5-10-21(12-11-20)18-7-2-1-3-8-18/h14,16,18,22H,1-3,5,7-13,15H2
• InChIKey: ULTGROSOMURPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl}prop-2-yn-1-ol
• 别名: 3-{5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34920034
• LogD (pH = 7.4): 0.8224893
• Log P: 3.2403681
• 摩尔折射率: 95.8681 cm^3
• 极化性: 37.705482 Å^3
• 极化表面积: 26.71 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: 2.64
• LOG S: -2.87
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5