3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 438818
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(C#N)ccc2)CC1)Cc1cnccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H21N5O/c23-14-17-3-1-5-20(13-17)22(28)26-10-6-19(7-11-26)21-25-9-12-27(21)16-18-4-2-8-24-15-18/h1-5,8-9,12-13,15,19H,6-7,10-11,16H2
• InChIKey: OQOXJORWMLNGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 3-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• 别名: 3-({4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3033441
• LogD (pH = 7.4): 2.101275
• Log P: 2.132108
• 摩尔折射率: 107.1955 cm^3
• 极化性: 40.33136 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: 0.48
• LOG S: -1.28
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 4