2-methyl-4-[4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol

• ChemBase编号: 677586
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3ccc(C#CC(O)(C)C)cc3)CCC2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H37N3O/c1-23-7-4-5-9-27(23)31-19-17-30(18-20-31)26-8-6-16-29(22-26)21-25-12-10-24(11-13-25)14-15-28(2,3)32/h4-5,7,9-13,26,32H,6,8,16-22H2,1-3H3
• InChIKey: HAYCHBOPPMOQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol
• 别名: 2-methyl-4-[4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6604282
• LogD (pH = 7.4): 3.3644626
• Log P: 5.0541587
• 摩尔折射率: 132.9256 cm^3
• 极化性: 51.60714 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.64
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6