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

• ChemBase编号: 758063
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)n(ncc1)C
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)15-6-8-16(9-7-15)21-17-5-4-12-23(13-17)19(24)18-10-11-20-22(18)3/h6-11,14,17,21H,4-5,12-13H2,1-3H3
• InChIKey: BUGBFXXKPGUIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1-[(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): 2.5036786
• LogD (pH = 7.4): 2.60275
• Log P: 2.604172
• 摩尔折射率: 109.3955 cm^3
• 极化性: 36.395737 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: 3.06
• LOG S: -5.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3