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

• ChemBase编号: 466145
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H30N2O4/c1-20-6-8-25(34-20)19-30-14-11-29(33,12-15-30)24-7-9-26-23(16-24)17-27(35-26)28(32)31-13-10-21-4-2-3-5-22(21)18-31/h2-9,16-17,33H,10-15,18-19H2,1H3
• InChIKey: YYCLYYSSAKIRBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9169445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5820451
• LogD (pH = 7.4): 2.3547428
• Log P: 3.2822306
• 摩尔折射率: 135.8804 cm^3
• 极化性: 52.615803 Å^3
• 极化表面积: 70.06 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: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.71
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 4