1-[4-(benzyloxy)piperidin-1-yl]-4-(morpholin-4-yl)pentan-1-one

• ChemBase编号: 456849
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC(N2CCOCC2)C)CCC(CC1)OCc1ccccc1
• Canonical SMILES: CC(N1CCOCC1)CCC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c1-18(22-13-15-25-16-14-22)7-8-21(24)23-11-9-20(10-12-23)26-17-19-5-3-2-4-6-19/h2-6,18,20H,7-17H2,1H3
• InChIKey: UPJSKRSVYKJKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-4-(morpholin-4-yl)pentan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-4-(morpholin-4-yl)pentan-1-one
• 别名: 4-{4-[4-(benzyloxy)-1-piperidinyl]-1-methyl-4-oxobutyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24220277
• LogD (pH = 7.4): 1.3817385
• Log P: 1.71797
• 摩尔折射率: 103.7241 cm^3
• 极化性: 40.608418 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7