[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 567614
• 分子式: C23H36N4
• 平均质量: 368.55874
• 单一同位素质量: 368.29399717
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CN(CC1CCCN(C1)C)CCc1ccccc1)C
• InChI: InChI=1S/C23H36N4/c1-5-27-20(3)23(19(2)24-27)18-26(15-13-21-10-7-6-8-11-21)17-22-12-9-14-25(4)16-22/h6-8,10-11,22H,5,9,12-18H2,1-4H3
• InChIKey: ZPFYMRIUWROXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-3-piperidinyl)methyl]-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8792155
• LogD (pH = 7.4): 0.75178343
• Log P: 3.57234
• 摩尔折射率: 127.5318 cm^3
• 极化性: 44.56174 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.14
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7