5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 534313
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cscc3)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccsc1)N(CCc1ccccn1)C
• InChI: InChI=1S/C27H29N3O3S/c1-29(12-7-23-4-2-3-11-28-23)26(31)25-17-21-16-22(5-6-24(21)33-25)27(32)9-13-30(14-10-27)18-20-8-15-34-19-20/h2-6,8,11,15-17,19,32H,7,9-10,12-14,18H2,1H3
• InChIKey: QVSLQOFXMYXGNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.937558E-4
• LogD (pH = 7.4): 1.8039758
• Log P: 2.8637881
• 摩尔折射率: 134.1563 cm^3
• 极化性: 52.466026 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: 2.21
• LOG S: -5.52
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7