1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 658361
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)CN2CCCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN1CCCC1
• InChI: InChI=1S/C15H28N2O3/c1-14(2)11-17(9-6-15(14,19)12-20-3)13(18)10-16-7-4-5-8-16/h19H,4-12H2,1-3H3/t15-/m1/s1
• InChIKey: WQHNBRSVFGEMSH-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(1-pyrrolidinylacetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4657466
• LogD (pH = 7.4): -0.72007424
• Log P: -0.1191123
• 摩尔折射率: 78.646 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.05
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4