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

• ChemBase编号: 484749
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: c1(cn(nc1)CC)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CCn1ncc(c1)CN(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H34N4/c1-4-26-18-21(14-23-26)16-24(3)15-20-9-7-12-25(17-20)13-11-22-10-6-5-8-19(22)2/h5-6,8,10,14,18,20H,4,7,9,11-13,15-17H2,1-3H3
• InChIKey: RNFIZHLHRBFCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: 1-(1-ethyl-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): -1.4171463
• LogD (pH = 7.4): 1.0376987
• Log P: 3.75483
• 摩尔折射率: 122.8318 cm^3
• 极化性: 42.80006 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: 3.67
• LOG S: -3.26
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7