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

• ChemBase编号: 348438
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)15-6-8-16(9-7-15)20-17-5-4-10-23(12-17)19(24)18-11-14(3)21-22-18/h6-9,11,13,17,20H,4-5,10,12H2,1-3H3,(H,21,22)
• InChIKey: WDGHHLCKVNRNBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.0454218
• LogD (pH = 7.4): 3.14435
• Log P: 3.1459067
• 摩尔折射率: 99.0797 cm^3
• 极化性: 36.400116 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.898365
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 3.44
• LOG S: -6.12
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2