4-(4-fluorophenyl)-1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidin-4-ol

• ChemBase编号: 532637
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C1(C(=O)N2CCC(CC2)(c2ccc(cc2)F)O)Oc2c(N(C1)C)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H23FN2O3/c1-23-14-19(27-18-5-3-2-4-17(18)23)20(25)24-12-10-21(26,11-13-24)15-6-8-16(22)9-7-15/h2-9,19,26H,10-14H2,1H3
• InChIKey: URMBVTRHQZTHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.855754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1914313
• LogD (pH = 7.4): 2.1914456
• Log P: 2.1914458
• 摩尔折射率: 100.8692 cm^3
• 极化性: 38.355595 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2