1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 540590
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C18H25NO4/c1-13(20)14-7-5-6-8-15(14)16(21)19-10-9-18(22,12-23-4)17(2,3)11-19/h5-8,22H,9-12H2,1-4H3/t18-/m1/s1
• InChIKey: YGUBDPNIENSDQM-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.541699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99541354
• LogD (pH = 7.4): 0.99541336
• Log P: 0.9954137
• 摩尔折射率: 88.7493 cm^3
• 极化性: 34.06705 Å^3
• 极化表面积: 66.84 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: -0.09
• LOG S: -1.45
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4