4,6-dimethyl-5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-2H-pyran-2-one

• ChemBase编号: 321381
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H28N2O3/c1-14(2)17-7-9-18(10-8-17)23-19-6-5-11-24(13-19)22(26)21-15(3)12-20(25)27-16(21)4/h7-10,12,14,19,23H,5-6,11,13H2,1-4H3
• InChIKey: ZSMPSROYRRXOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-2H-pyran-2-one
• IUPAC传统名: 5-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-4,6-dimethylpyran-2-one
• 别名: 5-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.180607
• LogD (pH = 7.4): 3.2510164
• Log P: 3.2519925
• 摩尔折射率: 109.4962 cm^3
• 极化性: 40.887077 Å^3
• 极化表面积: 58.64 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: 3.61
• LOG S: -5.57
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3