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

• ChemBase编号: 692170
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: C(#Cc1ccc(CN2CCC(CC2)c2ccncc2)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCC(CC1)c1ccncc1)(O)C
• InChI: InChI=1S/C22H26N2O/c1-22(2,25)12-7-18-3-5-19(6-4-18)17-24-15-10-21(11-16-24)20-8-13-23-14-9-20/h3-6,8-9,13-14,21,25H,10-11,15-17H2,1-2H3
• InChIKey: UDIXSKLZBPEYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-{4-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.71598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12342582
• LogD (pH = 7.4): 1.8850033
• Log P: 3.3718052
• 摩尔折射率: 100.7342 cm^3
• 极化性: 39.541897 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -1.55
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5