2-{4-[3-(2-methylpropyl)morpholine-4-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 664174
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)C(CC(C)C)COCC1
• Canonical SMILES: CC(CC1COCCN1C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H32N2O4/c1-17(2)14-19-15-27-13-12-24(19)22(26)18-6-8-20(9-7-18)28-16-21(25)23-10-4-3-5-11-23/h6-9,17,19H,3-5,10-16H2,1-2H3
• InChIKey: HJMPCYRHGNWDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-methylpropyl)morpholine-4-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[3-(2-methylpropyl)morpholine-4-carbonyl]phenoxy}-1-(piperidin-1-yl)ethanone
• 别名: 3-isobutyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]morpholine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5345106
• LogD (pH = 7.4): 2.5345106
• Log P: 2.5345106
• 摩尔折射率: 108.4021 cm^3
• 极化性: 41.913017 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.66
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6