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

• ChemBase编号: 471857
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2c(n3nccc3)cccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)c1nccn1CC1CC1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C22H27N5/c1-2-7-21(27-13-4-10-24-27)19(5-1)16-25-12-3-6-20(17-25)22-23-11-14-26(22)15-18-8-9-18/h1-2,4-5,7,10-11,13-14,18,20H,3,6,8-9,12,15-17H2
• InChIKey: NCDYMMOTTIDWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{[2-(pyrazol-1-yl)phenyl]methyl}piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(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): -0.38802266
• LogD (pH = 7.4): 1.5064898
• Log P: 3.4349189
• 摩尔折射率: 108.8388 cm^3
• 极化性: 42.16088 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: 2.79
• LOG S: -3.21
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6