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

• ChemBase编号: 565056
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)Nc1ccc(cc1)C(C)C)Cl)C
• InChI: InChI=1S/C20H29ClN4/c1-14(2)16-7-9-17(10-8-16)22-18-6-5-11-25(12-18)13-19-15(3)23-24(4)20(19)21/h7-10,14,18,22H,5-6,11-13H2,1-4H3
• InChIKey: CHTGWENLARBXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(4-isopropylphenyl)piperidin-3-amine
• 别名: 1-[(5-chloro-1,3-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): 1.6137456
• LogD (pH = 7.4): 3.3140545
• Log P: 3.7780008
• 摩尔折射率: 118.5863 cm^3
• 极化性: 40.58635 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: 4.87
• LOG S: -5.41
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4