3-(1-methyl-1H-pyrazol-4-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 857635
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)18-7-9-19(10-8-18)23-20-5-4-12-25(15-20)21(26)11-6-17-13-22-24(3)14-17/h7-10,13-14,16,20,23H,4-6,11-12,15H2,1-3H3
• InChIKey: POAHULIOMNDVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.008965
• LogD (pH = 7.4): 3.107492
• Log P: 3.108905
• 摩尔折射率: 118.1704 cm^3
• 极化性: 40.289658 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.77
• LOG S: -5.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5