3-phenyl-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)prop-2-yn-1-one

• ChemBase编号: 845527
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)C#Cc1ccccc1
• InChI: InChI=1S/C23H26N2O/c1-18(2)20-11-13-21(14-12-20)24-22-9-6-16-25(17-22)23(26)15-10-19-7-4-3-5-8-19/h3-5,7-8,11-14,18,22,24H,6,9,16-17H2,1-2H3
• InChIKey: DRSXZNQHFQOBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)prop-2-yn-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• 别名: N-(4-isopropylphenyl)-1-(3-phenyl-2-propynoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6933026
• LogD (pH = 7.4): 4.7765145
• Log P: 4.777686
• 摩尔折射率: 105.7487 cm^3
• 极化性: 40.642555 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.97
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4