1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-(2-ethoxyphenyl)ethan-1-one

• ChemBase编号: 378678
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C2CCN(C(=O)Cc3c(OCC)cccc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCOc1ccccc1CC(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H32N2O3/c1-4-25-20-8-6-5-7-18(20)13-21(24)22-11-9-19(10-12-22)23-14-16(2)26-17(3)15-23/h5-8,16-17,19H,4,9-15H2,1-3H3/t16-,17+
• InChIKey: UEQDBPUHSSACEH-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-(2-ethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-(2-ethoxyphenyl)ethanone
• 别名: (2R*,6S*)-4-{1-[(2-ethoxyphenyl)acetyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39334646
• LogD (pH = 7.4): 1.3727893
• Log P: 2.091996
• 摩尔折射率: 103.5562 cm^3
• 极化性: 40.594078 Å^3
• 极化表面积: 42.01 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: 2.81
• LOG S: -4.23
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5