2-methoxy-4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 391484
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(N2CCC(c3n(ccn3)CCOC)CC2)ccnc1OC)C#N
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C18H23N5O2/c1-24-12-11-23-10-7-20-17(23)14-4-8-22(9-5-14)16-3-6-21-18(25-2)15(16)13-19/h3,6-7,10,14H,4-5,8-9,11-12H2,1-2H3
• InChIKey: MGYIUCGMTIPGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6541927
• LogD (pH = 7.4): 1.4742734
• Log P: 1.6074971
• 摩尔折射率: 95.9599 cm^3
• 极化性: 35.887043 Å^3
• 极化表面积: 76.2 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: 1.78
• LOG S: -3.48
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 6