N-(3,4-dimethylphenyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 835480
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(c(nn(c1)CC)C)CN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N4/c1-5-24-13-18(17(4)22-24)12-23-10-6-7-20(14-23)21-19-9-8-15(2)16(3)11-19/h8-9,11,13,20-21H,5-7,10,12,14H2,1-4H3
• InChIKey: COURMZPYYCVBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7406787
• LogD (pH = 7.4): 2.495992
• Log P: 3.597587
• 摩尔折射率: 114.4206 cm^3
• 极化性: 38.628082 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.77
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4