3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 505265
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(cc3)OCCO)CC2)CCOCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c24-13-16-27-20-4-1-19(2-5-20)17-22-9-7-18(8-10-22)3-6-21(25)23-11-14-26-15-12-23/h1-2,4-5,18,24H,3,6-17H2
• InChIKey: VMGHQGPVHUUOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 2-[4-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.102174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9925975
• LogD (pH = 7.4): -0.38724908
• Log P: 1.1950592
• 摩尔折射率: 105.6043 cm^3
• 极化性: 41.217827 Å^3

Provided by Chembridge

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.87