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

• ChemBase编号: 610814
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC(Cn2cncc2)(CC1)O)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H30N4O4/c1-26-12-11-22-7-2-3-18(25,16(22)23)14-20-8-4-17(24,5-9-20)13-21-10-6-19-15-21/h6,10,15,24-25H,2-5,7-9,11-14H2,1H3
• InChIKey: RUGXFLOSIKICKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.437972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2004333
• LogD (pH = 7.4): -3.2190812
• Log P: -1.5860484
• 摩尔折射率: 97.8295 cm^3
• 极化性: 37.949406 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -2.02
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 7