3-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 382389
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)CCN)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: NCCC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C16H24N2O2/c1-16(20)8-10-18(15(19)7-9-17)12-14(16)11-13-5-3-2-4-6-13/h2-6,14,20H,7-12,17H2,1H3/t14-,16+/m0/s1
• InChIKey: FNBMDMAHLINZGW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-beta-alanyl-3-benzyl-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5477724
• LogD (pH = 7.4): -1.3250351
• Log P: 0.38627917
• 摩尔折射率: 79.7933 cm^3
• 极化性: 31.36841 Å^3
• 极化表面积: 66.56 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: 2
• Log P: 1.25
• LOG S: -2.28
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4