5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 340640
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(CC1)C1CCCCC1)O)cc2
• Canonical SMILES: CN(C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)C1CCCCC1)Cc1cscn1
• InChI: InChI=1S/C25H31N3O3S/c1-27(15-20-16-32-17-26-20)24(29)23-14-18-13-19(7-8-22(18)31-23)25(30)9-11-28(12-10-25)21-5-3-2-4-6-21/h7-8,13-14,16-17,21,30H,2-6,9-12,15H2,1H3
• InChIKey: FJQPWNITGYVZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-(1-cyclohexyl-4-hydroxy-4-piperidinyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.917003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62198555
• LogD (pH = 7.4): 0.5370754
• Log P: 2.7975962
• 摩尔折射率: 126.118 cm^3
• 极化性: 49.53384 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.44
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5