4-(1-{[3-(benzyloxy)phenyl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 563740
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(CC(N2CCOCC2)CCC1)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-2-6-20(7-3-1)19-27-23-10-4-8-21(16-23)17-24-11-5-9-22(18-24)25-12-14-26-15-13-25/h1-4,6-8,10,16,22H,5,9,11-15,17-19H2
• InChIKey: NWLGDFCTJBQHGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6582519
• LogD (pH = 7.4): 2.3812368
• Log P: 3.747153
• 摩尔折射率: 109.9813 cm^3
• 极化性: 43.16478 Å^3

Provided by Chembridge

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -2.16