(2R,6S)-2,6-dimethyl-4-[1-(1-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]morpholine

• ChemBase编号: 656507
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)n(cnc1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cncn1C
• InChI: InChI=1S/C16H26N4O2/c1-12-9-20(10-13(2)22-12)14-4-6-19(7-5-14)16(21)15-8-17-11-18(15)3/h8,11-14H,4-7,9-10H2,1-3H3/t12-,13+
• InChIKey: FEGPCEZMJXYGTD-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[1-(1-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6278083
• LogD (pH = 7.4): -0.77127856
• Log P: -0.06209887
• 摩尔折射率: 86.022 cm^3
• 极化性: 32.777058 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.63
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2