1-(4-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 721843
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C)CC3)c(cc2)OC)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H30N2O5/c1-14-12-23(13-15(2)27-14)21(25)17-5-6-19(26-4)20(11-17)28-18-7-9-22(10-8-18)16(3)24/h5-6,11,14-15,18H,7-10,12-13H2,1-4H3/t14-,15+
• InChIKey: JOLRCKHTJVKREJ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: (2R*,6S*)-4-{3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8242456
• LogD (pH = 7.4): 0.82424575
• Log P: 0.82424575
• 摩尔折射率: 105.4906 cm^3
• 极化性: 40.777363 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.26
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3