4-{2-methyl-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl}morpholine

• ChemBase编号: 479614
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN2CCC(Oc3c(C)cccc3)CC2)(C)C)CCOCC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-17-6-4-5-7-19(17)24-18-8-10-21(11-9-18)16-20(2,3)22-12-14-23-15-13-22/h4-7,18H,8-16H2,1-3H3
• InChIKey: NUNYUURELITHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl}morpholine
• IUPAC传统名: 4-{2-methyl-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl}morpholine
• 别名: 4-{1,1-dimethyl-2-[4-(2-methylphenoxy)-1-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5382412
• LogD (pH = 7.4): 0.9037006
• Log P: 2.853098
• 摩尔折射率: 99.1641 cm^3
• 极化性: 39.01043 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: 3.43
• LOG S: -3.55
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5