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

• ChemBase编号: 481150
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c(ncc1)C1CCN(c2nccc(C#N)c2)CC1)Cc1ccncc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20N6/c21-14-17-3-8-23-19(13-17)25-10-4-18(5-11-25)20-24-9-12-26(20)15-16-1-6-22-7-2-16/h1-3,6-9,12-13,18H,4-5,10-11,15H2
• InChIKey: DLJBNRBRWAGYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1027321
• LogD (pH = 7.4): 2.1855931
• Log P: 2.3189447
• 摩尔折射率: 100.9089 cm^3
• 极化性: 37.66366 Å^3
• 极化表面积: 70.63 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: 0.97
• LOG S: -1.5
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4