2-methyl-4-[4-({3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol

• ChemBase编号: 794771
• 分子式: C29H33N3O
• 平均质量: 439.59182
• 单一同位素质量: 439.26236269
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(Cc2ccc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C29H33N3O/c1-21-7-5-8-25(17-21)27-18-30-22(2)31-28(27)26-9-6-16-32(20-26)19-24-12-10-23(11-13-24)14-15-29(3,4)33/h5,7-8,10-13,17-18,26,33H,6,9,16,19-20H2,1-4H3
• InChIKey: OTUDEMXREYNLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[4-({3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol
• 别名: 2-methyl-4-[4-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.7159815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1623244
• LogD (pH = 7.4): 3.8341792
• Log P: 5.404032
• 摩尔折射率: 133.8053 cm^3
• 极化性: 53.187927 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -7.79
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6