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

• ChemBase编号: 775592
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H21N5O/c20-10-17-6-5-15(11-22-17)19(25)24-8-1-2-16(13-24)18-21-7-9-23(18)12-14-3-4-14/h5-7,9,11,14,16H,1-4,8,12-13H2
• InChIKey: OEAMOYBQDLSCDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0633324
• LogD (pH = 7.4): 1.7011867
• Log P: 1.72997
• 摩尔折射率: 93.9989 cm^3
• 极化性: 35.553185 Å^3
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.22
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 4