3-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}prop-2-yn-1-ol

• ChemBase编号: 731951
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(CCN(Cc2ccc(C#CCO)cc2)CCC1)C1CCCC1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H28N2O/c23-16-3-5-18-8-10-19(11-9-18)17-21-12-4-13-22(15-14-21)20-6-1-2-7-20/h8-11,20,23H,1-2,4,6-7,12-17H2
• InChIKey: TZDQAEHKKLVOHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76410246
• LogD (pH = 7.4): 0.21619953
• Log P: 2.882918
• 摩尔折射率: 94.3772 cm^3
• 极化性: 37.24299 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: 3.27
• LOG S: -3.26
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5