3-hydroxy-1-(2-methoxyethyl)-3-{[4-(propan-2-yl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 543795
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC(CC1)C(C)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)C(C)C
• InChI: InChI=1S/C17H32N2O3/c1-14(2)15-5-9-18(10-6-15)13-17(21)7-4-8-19(16(17)20)11-12-22-3/h14-15,21H,4-13H2,1-3H3
• InChIKey: MPBBXZPRMYYXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(propan-2-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-[(4-isopropylpiperidin-1-yl)methyl]-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-hydroxy-3-[(4-isopropyl-1-piperidinyl)methyl]-1-(2-methoxyethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.454748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2834709
• LogD (pH = 7.4): -1.1166993
• Log P: 1.1341695
• 摩尔折射率: 88.1153 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 53.01 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: 2.88
• LOG S: -1.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4