(2R,6S)-4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 640447
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C18H32N4O/c1-5-18-19-15(4)17(20-18)12-21-8-6-16(7-9-21)22-10-13(2)23-14(3)11-22/h13-14,16H,5-12H2,1-4H3,(H,19,20)/t13-,14+
• InChIKey: HWFFJONXZLDTOE-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 14.463447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.191979
• LogD (pH = 7.4): -0.28193974
• Log P: 1.3126001
• 摩尔折射率: 94.4553 cm^3
• 极化性: 36.898 Å^3
• 极化表面积: 44.39 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: 1.81
• LOG S: -2.07
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4