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

• ChemBase编号: 315205
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)Cn2cncc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cn1cncc1
• InChI: InChI=1S/C19H26N4O/c1-15(2)16-5-7-17(8-6-16)21-18-4-3-10-23(12-18)19(24)13-22-11-9-20-14-22/h5-9,11,14-15,18,21H,3-4,10,12-13H2,1-2H3
• InChIKey: VUHNCMVZOFQDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-(1H-imidazol-1-ylacetyl)-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.554719
• LogD (pH = 7.4): 2.1210723
• Log P: 2.1819174
• 摩尔折射率: 97.2945 cm^3
• 极化性: 36.692123 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 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: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4