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

• ChemBase编号: 840727
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)CC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H32N4O2/c1-15-12-21(13-16(2)25-15)14-19(24)23-9-5-4-6-18(23)7-10-22-11-8-20-17(22)3/h8,11,15-16,18H,4-7,9-10,12-14H2,1-3H3/t15-,16+,18?
• InChIKey: JUDQCONGZJPSJW-BYICEURKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: (2R*,6S*)-2,6-dimethyl-4-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9647568
• LogD (pH = 7.4): 0.6441158
• Log P: 0.92329645
• 摩尔折射率: 98.6592 cm^3
• 极化性: 38.5021 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5