4-(2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 556637
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(c(ncc(c1OC)C)CN1C(CCN2CCOCC2)CCCC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H33N3O2/c1-16-14-21-19(17(2)20(16)24-3)15-23-8-5-4-6-18(23)7-9-22-10-12-25-13-11-22/h14,18H,4-13,15H2,1-3H3
• InChIKey: DLEWWOLYQCWTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-(2-{1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97698367
• LogD (pH = 7.4): 1.4024076
• Log P: 2.4178505
• 摩尔折射率: 102.2384 cm^3
• 极化性: 39.862194 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.57
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6