1-[(2-fluorophenyl)methyl]-4-[2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 509649
• 分子式: C30H29FN2O3
• 平均质量: 484.5612632
• 单一同位素质量: 484.21622102
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1F)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H29FN2O3/c31-26-8-4-3-7-23(26)19-32-15-12-30(35,13-16-32)25-9-10-27-24(17-25)18-28(36-27)29(34)33-14-11-21-5-1-2-6-22(21)20-33/h1-10,17-18,35H,11-16,19-20H2
• InChIKey: HIKWBERIXQTMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-benzofuran-5-yl]-1-[(2-fluorophenyl)methyl]piperidin-4-ol
• 别名: 4-[2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-benzofuran-5-yl]-1-(2-fluorobenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8190218
• LogD (pH = 7.4): 3.5645924
• Log P: 4.1651244
• 摩尔折射率: 138.5562 cm^3
• 极化性: 53.633625 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.75
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4