(2R,6S)-4-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine

• ChemBase编号: 724113
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H30N2O4/c1-15-13-24(14-16(2)27-15)22(26)18-5-7-19(8-6-18)28-20-9-11-23(12-10-20)21(25)17-3-4-17/h5-8,15-17,20H,3-4,9-14H2,1-2H3/t15-,16+
• InChIKey: YUOIEQIRMBJCRE-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7617129
• LogD (pH = 7.4): 1.7617133
• Log P: 1.7617133
• 摩尔折射率: 106.4266 cm^3
• 极化性: 41.190865 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.04
• LOG S: -3.64
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4