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

• ChemBase编号: 478602
• 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)NCC1(CCN(CC1)C)O
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C20H28N2O3/c1-4-5-15-6-7-17-16(12-15)14(2)18(25-17)19(23)21-13-20(24)8-10-22(3)11-9-20/h6-7,12,24H,4-5,8-11,13H2,1-3H3,(H,21,23)
• InChIKey: FLBPXCHVFNIFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.59020174
• LogD (pH = 7.4): 1.1571213
• Log P: 2.3031397
• 摩尔折射率: 99.6691 cm^3
• 极化性: 39.064598 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.48
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5