1-(4-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase编号: 560843
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H32N2O5/c1-16-14-24(15-17(2)28-16)22(26)18-4-6-19(7-5-18)29-20-8-11-23(12-9-20)21(25)10-13-27-3/h4-7,16-17,20H,8-15H2,1-3H3/t16-,17+
• InChIKey: HLTQSGZGKHNLEM-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC传统名: 1-(4-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• 别名: (2R*,6S*)-4-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.044808
• LogD (pH = 7.4): 1.0448083
• Log P: 1.0448083
• 摩尔折射率: 110.1802 cm^3
• 极化性: 42.626373 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5