2-amino-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 749460
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-19(2,20)18(23)21-10-9-16(17(22)12-21)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,22H,9-10,12,20H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CHIIAJXPOZGKJV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (3S*,4S*)-1-(2-methylalanyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0223466
• LogD (pH = 7.4): 0.5051275
• Log P: 1.7581801
• 摩尔折射率: 91.3465 cm^3
• 极化性: 37.06147 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.25
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2