5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 653307
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccs3)C)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1sccc1C)N(CCc1ccccn1)C
• InChI: InChI=1S/C28H31N3O3S/c1-20-9-16-35-26(20)19-31-14-10-28(33,11-15-31)22-6-7-24-21(17-22)18-25(34-24)27(32)30(2)13-8-23-5-3-4-12-29-23/h3-7,9,12,16-18,33H,8,10-11,13-15,19H2,1-2H3
• InChIKey: MMBFBZPBKTZRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.247863
• LogD (pH = 7.4): 1.8682853
• Log P: 3.509649
• 摩尔折射率: 138.9816 cm^3
• 极化性: 54.226776 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.88
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7