N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 789058
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCN1CCC(CC1)O
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCN1CCC(CC1)O
• InChI: InChI=1S/C20H28N2O3/c1-3-4-15-5-6-18-17(13-15)14(2)19(25-18)20(24)21-9-12-22-10-7-16(23)8-11-22/h5-6,13,16,23H,3-4,7-12H2,1-2H3,(H,21,24)
• InChIKey: AZZGZAWOJWGVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.819103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5081116
• LogD (pH = 7.4): 2.0904615
• Log P: 2.379371
• 摩尔折射率: 99.7795 cm^3
• 极化性: 39.0646 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6