1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 445651
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C22H29N5/c1-17-12-18(2)21(22(13-17)27-10-5-7-24-27)16-25-9-4-6-20(14-25)15-26-11-8-23-19(26)3/h5,7-8,10-13,20H,4,6,9,14-16H2,1-3H3
• InChIKey: QICXVGHMNSPHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70611614
• LogD (pH = 7.4): 1.2669308
• Log P: 3.5676146
• 摩尔折射率: 111.5772 cm^3
• 极化性: 42.740128 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.95
• LOG S: -3.36
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5