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

• ChemBase编号: 856918
• 分子式: C23H36N4
• 平均质量: 368.55874
• 单一同位素质量: 368.29399717
• SMILES: n1n(ccc1)CCCN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(CC1CCN(CC1)CCc1ccccc1C)CCCn1cccn1
• InChI: InChI=1S/C23H36N4/c1-3-25(14-7-16-27-15-6-13-24-27)20-22-10-17-26(18-11-22)19-12-23-9-5-4-8-21(23)2/h4-6,8-9,13,15,22H,3,7,10-12,14,16-20H2,1-2H3
• InChIKey: QCBHENXKQAEDMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0332665
• LogD (pH = 7.4): -1.3761076
• Log P: 3.8504808
• 摩尔折射率: 127.2724 cm^3
• 极化性: 44.65052 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: 4.3
• LOG S: -3.59
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9