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

• ChemBase编号: 668076
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: c1(c(n(nc1)CC)C)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cnn(c1C)CC)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H38N4O/c1-5-26(19-23-16-25-28(6-2)20(23)3)17-22-10-8-13-27(18-22)14-12-21-9-7-11-24(15-21)29-4/h7,9,11,15-16,22H,5-6,8,10,12-14,17-19H2,1-4H3
• InChIKey: HHYIQVDEDBQOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: ethyl[(1-ethyl-5-methylpyrazol-4-yl)methyl]({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6715747
• LogD (pH = 7.4): 1.1016265
• Log P: 3.6401064
• 摩尔折射率: 134.1521 cm^3
• 极化性: 47.137 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.05
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7