1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-5-phenylpentan-1-one

• ChemBase编号: 480193
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: N1(C(=O)CCCCc2ccccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C19H29NO2/c1-3-17-15-20(14-13-19(17,2)22)18(21)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,17,22H,3,7-8,11-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: SMKMNFLJGBIFPF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-5-phenylpentan-1-one
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(5-phenylpentanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7081175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1076376
• LogD (pH = 7.4): 3.1076381
• Log P: 3.1076381
• 摩尔折射率: 90.1641 cm^3
• 极化性: 35.29666 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.71
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6