N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 490543
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N([C@@H]([C@H](c1ccc(cc1)O)O)C)C(=O)CCCN1CCCCC1
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)CCCN1CCCCC1
• InChI: InChI=1S/C18H28N2O3/c1-14(18(23)15-7-9-16(21)10-8-15)19-17(22)6-5-13-20-11-3-2-4-12-20/h7-10,14,18,21,23H,2-6,11-13H2,1H3,(H,19,22)/t14-,18-/m1/s1
• InChIKey: NXDGRMIGFJHRPP-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 9.19208
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7134304
• LogD (pH = 7.4): -0.42074677
• Log P: 0.9286881
• 摩尔折射率: 91.3628 cm^3
• 极化性: 35.65034 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.19
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7