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

• ChemBase编号: 855137
• 分子式: C23H36N4
• 平均质量: 368.55874
• 单一同位素质量: 368.29399717
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CCn1nc(c(c1)CN(CC1CCCN(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C23H36N4/c1-5-27-18-23(20(3)24-27)17-25(4)15-21-10-8-13-26(16-21)14-12-22-11-7-6-9-19(22)2/h6-7,9,11,18,21H,5,8,10,12-17H2,1-4H3
• InChIKey: VYUZINRSTTXXEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3284316
• LogD (pH = 7.4): 1.1493005
• Log P: 3.8862002
• 摩尔折射率: 127.4233 cm^3
• 极化性: 44.56318 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: 3.89
• LOG S: -3.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7