1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 420755
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)Nc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H34N4/c1-6-26-18(5)22(17(4)24-26)15-25-13-7-8-21(14-25)23-20-11-9-19(10-12-20)16(2)3/h9-12,16,21,23H,6-8,13-15H2,1-5H3
• InChIKey: FRQWYIAZDFODCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-isopropylphenyl)piperidin-3-amine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0139105
• LogD (pH = 7.4): 2.7295823
• Log P: 4.0153146
• 摩尔折射率: 123.6787 cm^3
• 极化性: 42.315872 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.46
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4