[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 606439
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C24H38N4O/c1-6-28-20(3)24(19(2)25-28)18-26(4)16-22-8-7-14-27(17-22)15-13-21-9-11-23(29-5)12-10-21/h9-12,22H,6-8,13-18H2,1-5H3
• InChIKey: LPZDVDUFTIKUKY-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-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8196372
• LogD (pH = 7.4): 0.8114235
• Log P: 3.4146688
• 摩尔折射率: 133.995 cm^3
• 极化性: 47.054237 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.61
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7