4-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 816798
• 分子式: C26H31NO3
• 平均质量: 405.52924
• 单一同位素质量: 405.23039386
• SMILES: C(=O)(C1CN(Cc2ccc(C#CCCO)cc2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C26H31NO3/c1-20(2)30-25-10-5-8-23(17-25)26(29)24-9-6-15-27(19-24)18-22-13-11-21(12-14-22)7-3-4-16-28/h5,8,10-14,17,20,24,28H,4,6,9,15-16,18-19H2,1-2H3
• InChIKey: UUTFZGARZAYLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: {1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.525428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9534442
• LogD (pH = 7.4): 3.725197
• Log P: 4.5087667
• 摩尔折射率: 119.4791 cm^3
• 极化性: 46.752785 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8