N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 669776
• 分子式: C21H31ClN4
• 平均质量: 374.95064
• 单一同位素质量: 374.22372469
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CCc1nn(c(c1CN(C1CCN(CC1)C)CCc1ccccc1)Cl)C
• InChI: InChI=1S/C21H31ClN4/c1-4-20-19(21(22)25(3)23-20)16-26(18-11-13-24(2)14-12-18)15-10-17-8-6-5-7-9-17/h5-9,18H,4,10-16H2,1-3H3
• InChIKey: MSJAHGOIFWEAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85199606
• LogD (pH = 7.4): 1.7063864
• Log P: 3.5334044
• 摩尔折射率: 122.3471 cm^3
• 极化性: 42.82131 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.13
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7