N-(cyclohexylmethyl)-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 650421
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)NCC2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)NCC1CCCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(25-15-18-6-2-1-3-7-18)27-12-5-9-20(17-27)21-24-11-13-26(21)16-19-8-4-10-23-14-19/h4,8,10-11,13-14,18,20H,1-3,5-7,9,12,15-17H2,(H,25,28)
• InChIKey: IMYOSFDLNBPCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(cyclohexylmethyl)-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.170622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7673455
• LogD (pH = 7.4): 2.5529294
• Log P: 2.5821588
• 摩尔折射率: 109.9678 cm^3
• 极化性: 42.423737 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5