[(4-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 723362
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(c(n(nc1)CC)C)CN1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H32N4/c1-5-25-17(2)20(14-22-25)16-24-13-7-6-8-21(24)19-11-9-18(10-12-19)15-23(3)4/h9-12,14,21H,5-8,13,15-16H2,1-4H3
• InChIKey: YURSXPWFWHCPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: (4-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5125225
• LogD (pH = 7.4): 0.8624375
• Log P: 3.474875
• 摩尔折射率: 118.3699 cm^3
• 极化性: 41.02373 Å^3
• 极化表面积: 24.3 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: 2.89
• LOG S: -3.14
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6