(2S)-2-amino-1-[4-(2-methylphenoxy)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 526074
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)[C@H](c1ccccc1)N
• Canonical SMILES: O=C([C@H](c1ccccc1)N)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-15-7-5-6-10-18(15)24-17-11-13-22(14-12-17)20(23)19(21)16-8-3-2-4-9-16/h2-10,17,19H,11-14,21H2,1H3/t19-/m0/s1
• InChIKey: IHKJQZXJMFLJBS-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(2-methylphenoxy)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(2-methylphenoxy)piperidin-1-yl]-2-phenylethanone
• 别名: (1S)-2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxo-1-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42426553
• LogD (pH = 7.4): 2.0979023
• Log P: 2.594996
• 摩尔折射率: 95.0023 cm^3
• 极化性: 37.268356 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.58
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4