4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 759779
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C16H26N4O4/c1-15(2)10-20(13(21)12-9-17-14(22)18-12)4-3-16(15,23)11-19-5-7-24-8-6-19/h9,23H,3-8,10-11H2,1-2H3,(H2,17,18,22)
• InChIKey: FGEWADQEBPJOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
• 别名: 4-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.142174
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3327994
• LogD (pH = 7.4): -1.6167405
• Log P: -1.3154961
• 摩尔折射率: 88.7323 cm^3
• 极化性: 34.240875 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 3