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

• ChemBase编号: 618268
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(OCc4ccccc4)cc3)CCC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c29-26(28-15-17-30-18-16-28)13-10-22-7-4-14-27(19-22)20-23-8-11-25(12-9-23)31-21-24-5-2-1-3-6-24/h1-3,5-6,8-9,11-12,22H,4,7,10,13-21H2
• InChIKey: PEWJVYJISOFRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[4-(benzyloxy)benzyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6352304
• LogD (pH = 7.4): 2.3284862
• Log P: 3.687588
• 摩尔折射率: 123.8476 cm^3
• 极化性: 48.349674 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8