2-(cyclohexylmethyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]morpholine

• ChemBase编号: 537538
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(c(ncc(c1OC)C)CN1CC(OCC1)CC1CCCCC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C20H32N2O2/c1-15-12-21-19(16(2)20(15)23-3)14-22-9-10-24-18(13-22)11-17-7-5-4-6-8-17/h12,17-18H,4-11,13-14H2,1-3H3
• InChIKey: IKIBBGWBUNDQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]morpholine
• 别名: 2-(cyclohexylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.875213
• LogD (pH = 7.4): 3.897963
• Log P: 3.9697783
• 摩尔折射率: 97.6349 cm^3
• 极化性: 38.336304 Å^3
• 极化表面积: 34.59 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: 3.96
• LOG S: -4.0
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5