4-(4-fluorophenyl)-1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol

• ChemBase编号: 523782
• 分子式: C22H24FNO4
• 平均质量: 385.4286632
• 单一同位素质量: 385.16893647
• SMILES: C(=O)(C1Cc2c(OC1)cc(cc2)OC)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FNO4/c1-27-19-7-2-15-12-16(14-28-20(15)13-19)21(25)24-10-8-22(26,9-11-24)17-3-5-18(23)6-4-17/h2-7,13,16,26H,8-12,14H2,1H3
• InChIKey: SXCROQATPVAWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2704253
• LogD (pH = 7.4): 2.270425
• Log P: 2.2704253
• 摩尔折射率: 103.0394 cm^3
• 极化性: 39.73743 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.42
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3