1-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 693149
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2CCC(CC2)F)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN1CCC(CC1)F
• InChI: InChI=1S/C24H31FN2O2/c25-22-10-13-26(14-11-22)15-19-5-7-24(8-6-19)29-18-23(28)17-27-12-9-20-3-1-2-4-21(20)16-27/h1-8,22-23,28H,9-18H2
• InChIKey: GRTYHVFBFYVOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2962427
• LogD (pH = 7.4): 1.2397913
• Log P: 3.118794
• 摩尔折射率: 114.9999 cm^3
• 极化性: 44.505543 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.27
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7