4-(1-{[4-(cyclopentyloxy)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 602096
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(CC(N2CCOCC2)C1)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-2-4-18(3-1)23-19-7-5-16(6-8-19)13-20-14-17(15-20)21-9-11-22-12-10-21/h5-8,17-18H,1-4,9-15H2
• InChIKey: GGLCRAIMZIWKOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9650835
• LogD (pH = 7.4): 2.529043
• Log P: 2.8000593
• 摩尔折射率: 92.2719 cm^3
• 极化性: 36.50518 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.88
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5