4-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 633962
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-15(2)16-5-7-18(8-6-16)21-19-4-3-11-22(14-19)20(24)17-9-12-23(25)13-10-17/h5-10,12-13,15,19,21H,3-4,11,14H2,1-2H3
• InChIKey: WCQSGDXJIFJRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: N-(4-isopropylphenyl)-1-(1-oxidoisonicotinoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6779926
• LogD (pH = 7.4): 1.7770594
• Log P: 1.7784816
• 摩尔折射率: 101.77 cm^3
• 极化性: 37.380875 Å^3
• 极化表面积: 59.28 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: 2.33
• LOG S: -5.61
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 3