1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 391386
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C16H28N2O4/c1-15(2)11-18(9-7-16(15,21)12-22-3)14(20)10-17-8-5-4-6-13(17)19/h21H,4-12H2,1-3H3/t16-/m1/s1
• InChIKey: DGVLSOLCTDFICS-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 13.546766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62644386
• LogD (pH = 7.4): -0.6264441
• Log P: -0.6264438
• 摩尔折射率: 82.8725 cm^3
• 极化性: 32.51894 Å^3
• 极化表面积: 70.08 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: 0.32
• LOG S: -3.06
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4