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

• ChemBase编号: 573057
• 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(Cc3cscc3)CC1)O)cc2
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccsc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H28N2O3S/c31-27(30-11-7-21-3-1-2-4-22(21)18-30)26-16-23-15-24(5-6-25(23)33-26)28(32)9-12-29(13-10-28)17-20-8-14-34-19-20/h1-6,8,14-16,19,32H,7,9-13,17-18H2
• InChIKey: VSUARWDRKKBGMW-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-3-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-benzofuran-5-yl]-1-(thiophen-3-ylmethyl)piperidin-4-ol
• 别名: 4-[2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-benzofuran-5-yl]-1-(3-thienylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9825745
• LogD (pH = 7.4): 2.7436585
• Log P: 3.8028646
• 摩尔折射率: 135.4456 cm^3
• 极化性: 52.63525 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: -6.52
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4