1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 681597
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N3CCCC3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H30N4/c1-17-13-18(2)25(22-17)20-8-5-7-19(14-20)15-23-10-6-9-21(16-23)24-11-3-4-12-24/h5,7-8,13-14,21H,3-4,6,9-12,15-16H2,1-2H3
• InChIKey: WSVCZFDFFAAPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69486034
• LogD (pH = 7.4): 0.5785207
• Log P: 3.221399
• 摩尔折射率: 105.4749 cm^3
• 极化性: 40.99102 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.43
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4