N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 345371
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C(=O)(c1cc2c(OCC2)cc1)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C15H20N2O3/c18-13-9-16-5-3-12(13)8-17-15(19)11-1-2-14-10(7-11)4-6-20-14/h1-2,7,12-13,16,18H,3-6,8-9H2,(H,17,19)/t12-,13+/m0/s1
• InChIKey: PKDXKXWAVKDRSH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.439111
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1595333
• LogD (pH = 7.4): -2.0034657
• Log P: 7.91475E-4
• 摩尔折射率: 76.043 cm^3
• 极化性: 29.191973 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.73
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3