4-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 390788
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)OC)C)CC2)C)CCOCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H32N2O2/c1-16-14-18(4-5-20(16)23-3)15-21-8-6-19(7-9-21)17(2)22-10-12-24-13-11-22/h4-5,14,17,19H,6-13,15H2,1-3H3
• InChIKey: JESOJDXPMHHJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-{1-[1-(4-methoxy-3-methylbenzyl)-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): -2.7068226
• LogD (pH = 7.4): 0.63284636
• Log P: 2.9558742
• 摩尔折射率: 99.8675 cm^3
• 极化性: 39.005806 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: 2.69
• LOG S: -2.91
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5