N-(3,4-dimethylphenyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 564074
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)19-12-20(24(5)23-19)21(26)25-10-6-7-18(13-25)22-17-9-8-15(3)16(4)11-17/h8-9,11-12,14,18,22H,6-7,10,13H2,1-5H3
• InChIKey: PJULJMLKIIRVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6112568
• LogD (pH = 7.4): 3.7586524
• Log P: 3.760898
• 摩尔折射率: 119.08 cm^3
• 极化性: 39.922672 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3