1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 743711
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)CCc2ccccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C18H27NO3/c1-17(2)13-19(12-11-18(17,21)14-22-3)16(20)10-9-15-7-5-4-6-8-15/h4-8,21H,9-14H2,1-3H3/t18-/m1/s1
• InChIKey: LOTZYJREUJCBKH-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-phenylpropan-1-one
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(3-phenylpropanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8624998
• LogD (pH = 7.4): 1.8625
• Log P: 1.8625002
• 摩尔折射率: 86.9989 cm^3
• 极化性: 34.216072 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.52
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5