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

• ChemBase编号: 483265
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(OCc4ccccc4)cc3)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H34N2O2/c29-26(28-17-4-5-18-28)15-12-22-9-6-16-27(19-22)20-23-10-13-25(14-11-23)30-21-24-7-2-1-3-8-24/h1-3,7-8,10-11,13-14,22H,4-6,9,12,15-21H2
• InChIKey: ASLXWUGUHJFVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[4-(benzyloxy)benzyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2595283
• LogD (pH = 7.4): 2.952784
• Log P: 4.311886
• 摩尔折射率: 122.3141 cm^3
• 极化性: 47.675514 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8