4-{4-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenyl}but-3-yn-1-ol

• ChemBase编号: 362667
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C(#CCCO)c1ccc(CN2CCN(CCC2)CC)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCN(CC1)CC
• InChI: InChI=1S/C18H26N2O/c1-2-19-11-5-12-20(14-13-19)16-18-9-7-17(8-10-18)6-3-4-15-21/h7-10,21H,2,4-5,11-16H2,1H3
• InChIKey: XSVYHCYSJMEUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4093021
• LogD (pH = 7.4): 0.042951345
• Log P: 2.1736853
• 摩尔折射率: 87.4676 cm^3
• 极化性: 34.28942 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.4
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6