4-[1-(1-{[3-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 769912
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(C2CCN(Cc3cc(OC(C)C)ccc3)CC2)C)CCOCC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCC(CC1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C21H34N2O2/c1-17(2)25-21-6-4-5-19(15-21)16-22-9-7-20(8-10-22)18(3)23-11-13-24-14-12-23/h4-6,15,17-18,20H,7-14,16H2,1-3H3
• InChIKey: NAFVYOFYIXSUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[3-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-(1-{1-[(3-isopropoxyphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-{1-[1-(3-isopropoxybenzyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.370482
• LogD (pH = 7.4): 1.013865
• Log P: 3.2158358
• 摩尔折射率: 103.9937 cm^3
• 极化性: 40.92807 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.38
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6