5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 459776
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(Cc3cc(ccc3)C)CC1)O)cc2
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C27H29N3O3S/c1-19-4-3-5-20(12-19)15-30-10-8-27(32,9-11-30)22-6-7-24-21(13-22)14-25(33-24)26(31)29(2)16-23-17-34-18-28-23/h3-7,12-14,17-18,32H,8-11,15-16H2,1-2H3
• InChIKey: XIWWHVWCHWCAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(3-methylbenzyl)-4-piperidinyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12165287
• LogD (pH = 7.4): 1.7812227
• Log P: 3.2362201
• 摩尔折射率: 134.7576 cm^3
• 极化性: 52.41034 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.76
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6