3-(1H-imidazol-1-ylmethyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 613389
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(Cn2cncc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)Cn1ccnc1
• InChI: InChI=1S/C21H27N5O/c1-27-21-6-5-18(12-20(21)16-26-10-3-7-23-26)13-24-9-2-4-19(14-24)15-25-11-8-22-17-25/h3,5-8,10-12,17,19H,2,4,9,13-16H2,1H3
• InChIKey: OOLXJIJITWIAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0877494
• LogD (pH = 7.4): 0.8176874
• Log P: 2.3265505
• 摩尔折射率: 118.6716 cm^3
• 极化性: 41.021824 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.16
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7