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

• ChemBase编号: 655730
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)CCO)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: OCCC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C16H23NO3/c1-16(20)8-9-17(15(19)7-10-18)12-14(16)11-13-5-3-2-4-6-13/h2-6,14,18,20H,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: RNRGYESGMCVEBW-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.661368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49316087
• LogD (pH = 7.4): 0.49316093
• Log P: 0.49316096
• 摩尔折射率: 78.1358 cm^3
• 极化性: 30.46228 Å^3
• 极化表面积: 60.77 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: 1.2
• LOG S: -2.25
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4