4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase编号: 490418
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(n3nccc3)ccc2)CC1)CC1CC1
• Canonical SMILES: c1cc(CN2CCC(CC2)c2nccn2CC2CC2)cc(c1)n1cccn1
• InChI: InChI=1S/C22H27N5/c1-3-19(15-21(4-1)27-11-2-9-24-27)16-25-12-7-20(8-13-25)22-23-10-14-26(22)17-18-5-6-18/h1-4,9-11,14-15,18,20H,5-8,12-13,16-17H2
• InChIKey: HITNNACQQBXWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-1-yl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52094764
• LogD (pH = 7.4): 1.7071884
• Log P: 3.2790112
• 摩尔折射率: 108.9928 cm^3
• 极化性: 42.16021 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.12
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6