2-methyl-4-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 369461
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(CC(c2cnccc2)OCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCOC(C1)c1cccnc1)(O)C
• InChI: InChI=1S/C21H28N2O2/c1-21(2,24)10-9-17-5-7-18(8-6-17)15-23-12-13-25-20(16-23)19-4-3-11-22-14-19/h3-8,11,14,20,24H,9-10,12-13,15-16H2,1-2H3
• InChIKey: LYNKOMVLFBDIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-{4-[(2-pyridin-3-ylmorpholin-4-yl)methyl]phenyl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3563937
• LogD (pH = 7.4): 2.7620595
• Log P: 2.9257417
• 摩尔折射率: 101.03 cm^3
• 极化性: 39.47436 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.12
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6