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

• ChemBase编号: 416735
• 分子式: C28H28N2O3S
• 平均质量: 472.59852
• 单一同位素质量: 472.18206377
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)oc2c(c1)cc(C1(CCN(Cc3sccc3)CC1)O)cc2
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1cccs1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H28N2O3S/c31-27(30-12-9-20-4-1-2-5-21(20)18-30)26-17-22-16-23(7-8-25(22)33-26)28(32)10-13-29(14-11-28)19-24-6-3-15-34-24/h1-8,15-17,32H,9-14,18-19H2
• InChIKey: NKRLJTOIKSXSJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.938322
• LogD (pH = 7.4): 2.6549237
• Log P: 3.935304
• 摩尔折射率: 135.2297 cm^3
• 极化性: 52.637924 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: 4.08
• LOG S: -6.5
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4