4-(4-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 482198
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(CC(CN2CCOCC2)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H30N2O2/c24-13-2-1-4-19-6-8-20(9-7-19)16-23-10-3-5-21(18-23)17-22-11-14-25-15-12-22/h6-9,21,24H,2-3,5,10-18H2
• InChIKey: BWMSSSXVCUGZTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0447662
• LogD (pH = 7.4): 0.29585445
• Log P: 2.220261
• 摩尔折射率: 101.0483 cm^3
• 极化性: 39.757786 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7