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

• ChemBase编号: 485597
• 分子式: C25H40N4
• 平均质量: 396.6119
• 单一同位素质量: 396.3252973
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCCn1ncc(c1C)CN(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C25H40N4/c1-5-14-29-22(4)25(18-26-29)20-27(6-2)19-23-11-15-28(16-12-23)17-13-24-10-8-7-9-21(24)3/h7-10,18,23H,5-6,11-17,19-20H2,1-4H3
• InChIKey: CRKZXFJXYDUYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7307802
• LogD (pH = 7.4): 1.07549
• Log P: 4.792165
• 摩尔折射率: 137.3529 cm^3
• 极化性: 48.25703 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7