2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-phenylpropyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 335206
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(C(=O)N2CCC(CC2)CCCc2ccccc2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCC(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-15-19(16(2)24-23-15)20(22)21(26)25-13-11-18(12-14-25)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,18,20H,6,9-14,22H2,1-2H3,(H,23,24)
• InChIKey: BNWSJPOARBPTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-phenylpropyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-2-[4-(3-phenylpropyl)piperidin-1-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81514555
• LogD (pH = 7.4): 2.3799233
• Log P: 2.669374
• 摩尔折射率: 105.9941 cm^3
• 极化性: 40.600025 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 3.84
• LOG S: -5.06
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6