6-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 708541
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(ncc1)C1CCN(c2nc(C#N)ccc2)CC1)CC1CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H23N5/c20-13-17-5-2-6-18(22-17)23-10-7-16(8-11-23)19-21-9-12-24(19)14-15-3-1-4-15/h2,5-6,9,12,15-16H,1,3-4,7-8,10-11,14H2
• InChIKey: HOFDATTWRLHAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.468149
• LogD (pH = 7.4): 3.286173
• Log P: 3.4231403
• 摩尔折射率: 94.6242 cm^3
• 极化性: 35.61322 Å^3
• 极化表面积: 57.74 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 4