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

• ChemBase编号: 362091
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(CC(N2CCOCC2)CCC1)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: O1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H32N2O2/c1-2-6-20(5-1)25-21-9-7-18(8-10-21)16-22-11-3-4-19(17-22)23-12-14-24-15-13-23/h7-10,19-20H,1-6,11-17H2
• InChIKey: ZTWVNFUJGGIVHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27230388
• LogD (pH = 7.4): 1.9890682
• Log P: 3.3773818
• 摩尔折射率: 101.7819 cm^3
• 极化性: 40.193523 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: 3.94
• LOG S: -1.74
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5