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

• ChemBase编号: 459149
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(CC([C@](CC1)(O)COC)(C)C)C(=O)COCc1ccccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)COCc1ccccc1
• InChI: InChI=1S/C18H27NO4/c1-17(2)13-19(10-9-18(17,21)14-22-3)16(20)12-23-11-15-7-5-4-6-8-15/h4-8,21H,9-14H2,1-3H3/t18-/m1/s1
• InChIKey: CHRSYSVWIKUEDA-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1339433
• LogD (pH = 7.4): 1.133943
• Log P: 1.1339433
• 摩尔折射率: 88.742 cm^3
• 极化性: 34.912308 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.49
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6