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

• ChemBase编号: 696073
• 分子式: C17H30N2O4
• 平均质量: 326.4311
• 单一同位素质量: 326.22055745
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C17H30N2O4/c1-16(2)12-19(10-8-17(16,22)13-23-3)15(21)11-18-9-6-4-5-7-14(18)20/h22H,4-13H2,1-3H3/t17-/m1/s1
• InChIKey: OTHRKYCIMPAXCW-QGZVFWFLSA-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}azepan-2-one
• IUPAC传统名: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}-2-azepanone

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): -0.18187518
• LogD (pH = 7.4): -0.18187545
• Log P: -0.18187514
• 摩尔折射率: 87.4735 cm^3
• 极化性: 34.351765 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: 0.88
• LOG S: -2.33
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4