(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanamine

• ChemBase编号: 733333
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1(ncc(c1)CN1CC(CN)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: NCC1CCCN(C1)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N4/c1-14-5-6-18(8-15(14)2)22-13-17(10-20-22)12-21-7-3-4-16(9-19)11-21/h5-6,8,10,13,16H,3-4,7,9,11-12,19H2,1-2H3
• InChIKey: DFPGBPYMAYUQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanamine
• IUPAC传统名: (1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanamine
• 别名: 1-(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4451625
• LogD (pH = 7.4): -0.3194954
• Log P: 2.7406392
• 摩尔折射率: 93.1458 cm^3
• 极化性: 36.19428 Å^3
• 极化表面积: 47.08 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.43
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4