4-(4-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 459757
• 分子式: C29H31NO3
• 平均质量: 441.56134
• 单一同位素质量: 441.23039386
• SMILES: C(=O)(C1CN(Cc2ccc(C#CC(O)(C)C)cc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C29H31NO3/c1-29(2,32)15-14-21-6-8-22(9-7-21)19-30-16-4-5-26(20-30)28(31)25-11-10-24-18-27(33-3)13-12-23(24)17-25/h6-13,17-18,26,32H,4-5,16,19-20H2,1-3H3
• InChIKey: YUHBXQQFTUPKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(6-methoxynaphthalene-2-carbonyl)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}(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 13.715119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4552445
• LogD (pH = 7.4): 4.2287846
• Log P: 5.1333513
• 摩尔折射率: 131.0639 cm^3
• 极化性: 52.46398 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.43
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6