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

• ChemBase编号: 610055
• 分子式: C29H30N2O3S
• 平均质量: 486.6251
• 单一同位素质量: 486.19771383
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)oc2c(c1)cc(C1(CCN(Cc3c(ccs3)C)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1sccc1C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H30N2O3S/c1-20-9-15-35-27(20)19-30-13-10-29(33,11-14-30)24-6-7-25-23(16-24)17-26(34-25)28(32)31-12-8-21-4-2-3-5-22(21)18-31/h2-7,9,15-17,33H,8,10-14,18-19H2,1H3
• InChIKey: OBLFAKVZIDNESK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2309238
• LogD (pH = 7.4): 2.8079693
• Log P: 4.448725
• 摩尔折射率: 140.2709 cm^3
• 极化性: 54.396465 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: 4.53
• LOG S: -6.88
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4