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

• ChemBase编号: 665438
• 分子式: C31H32N2O3
• 平均质量: 480.59738
• 单一同位素质量: 480.24129289
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)oc2c(c1)cc(C1(CCN(Cc3cc(ccc3)C)CC1)O)cc2
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H32N2O3/c1-22-5-4-6-23(17-22)20-32-15-12-31(35,13-16-32)27-9-10-28-26(18-27)19-29(36-28)30(34)33-14-11-24-7-2-3-8-25(24)21-33/h2-10,17-19,35H,11-16,20-21H2,1H3
• InChIKey: AJRLDJMGNNNSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)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-[(3-methylphenyl)methyl]piperidin-4-ol
• 别名: 4-[2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-benzofuran-5-yl]-1-(3-methylbenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.421425
• LogD (pH = 7.4): 3.080856
• Log P: 4.535844
• 摩尔折射率: 143.381 cm^3
• 极化性: 55.784695 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: 4.93
• LOG S: -7.12
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4