5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 430043
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C2CN(C(=O)c3cnc(C#N)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H21N5O2/c1-25-10-9-22-8-6-20-17(22)15-3-2-7-23(13-15)18(24)14-4-5-16(11-19)21-12-14/h4-6,8,12,15H,2-3,7,9-10,13H2,1H3
• InChIKey: XBRAHPNYCBCIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• 别名: 5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24381433
• LogD (pH = 7.4): 0.8745965
• Log P: 0.90241724
• 摩尔折射率: 93.1004 cm^3
• 极化性: 35.15094 Å^3
• 极化表面积: 84.04 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: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.8
• 极化表面积: 84.04 Å^2
• 可自由旋转的化学键: 5