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

• ChemBase编号: 721817
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C2CN(c3c(c(ncc3)OC)C#N)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C18H23N5O2/c1-24-11-10-22-9-7-20-17(22)14-4-3-8-23(13-14)16-5-6-21-18(25-2)15(16)12-19/h5-7,9,14H,3-4,8,10-11,13H2,1-2H3
• InChIKey: JFXVCNYWMREGRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8374884
• LogD (pH = 7.4): 1.654914
• Log P: 1.7634046
• 摩尔折射率: 95.8059 cm^3
• 极化性: 35.886642 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: 1.81
• LOG S: -3.5
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 6