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

• ChemBase编号: 789577
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H23N5O/c21-11-18-7-6-16(12-23-18)20(26)25-9-2-5-17(14-25)19-22-8-10-24(19)13-15-3-1-4-15/h6-8,10,12,15,17H,1-5,9,13-14H2
• InChIKey: IZVCOWDFMHWIML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5079011
• LogD (pH = 7.4): 2.1457553
• Log P: 2.1745386
• 摩尔折射率: 98.5999 cm^3
• 极化性: 37.391594 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: 0.92
• LOG S: -2.8
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 4