1-[(2-fluoro-5-methoxyphenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 676150
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: C1(C(CN(Cc2c(ccc(c2)OC)F)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1)F
• InChI: InChI=1S/C20H31FN2O3/c1-19(2)14-23(13-16-12-17(25-3)4-5-18(16)21)7-6-20(19,24)15-22-8-10-26-11-9-22/h4-5,12,24H,6-11,13-15H2,1-3H3
• InChIKey: WHTKRACTNMAVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.9298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3964376
• LogD (pH = 7.4): 0.8800212
• Log P: 1.9133208
• 摩尔折射率: 100.7471 cm^3
• 极化性: 39.35333 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.58
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5