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

• ChemBase编号: 443093
• 分子式: C27H33NO3
• 平均质量: 419.55582
• 单一同位素质量: 419.24604392
• SMILES: C(#Cc1ccc(CN2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C27H33NO3/c1-20(2)31-25-9-5-7-23(17-25)26(29)24-8-6-16-28(19-24)18-22-12-10-21(11-13-22)14-15-27(3,4)30/h5,7,9-13,17,20,24,30H,6,8,16,18-19H2,1-4H3
• InChIKey: FEQKFAGKZAVCBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3761265
• LogD (pH = 7.4): 4.1470013
• Log P: 4.9172573
• 摩尔折射率: 123.7811 cm^3
• 极化性: 48.597073 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.28
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7