4-methoxy-2-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3,5-dimethylpyridine

• ChemBase编号: 361573
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(ccn1)CCOC)C1CCN(Cc2c(c(c(cn2)C)OC)C)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C20H30N4O2/c1-15-13-22-18(16(2)19(15)26-4)14-23-8-5-17(6-9-23)20-21-7-10-24(20)11-12-25-3/h7,10,13,17H,5-6,8-9,11-12,14H2,1-4H3
• InChIKey: GMQUCVRMJZYDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3,5-dimethylpyridine
• IUPAC传统名: 4-methoxy-2-({4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}methyl)-3,5-dimethylpyridine
• 别名: 4-methoxy-2-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-3,5-dimethylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4799153
• LogD (pH = 7.4): 1.6152766
• Log P: 2.098611
• 摩尔折射率: 103.5991 cm^3
• 极化性: 39.787327 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.18
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7