4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(3-chloro-4-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 530899
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Nc2cc(c(cc2)C)Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-13-5-6-14(11-16(13)20)21-18(26)24-9-7-15(8-10-24)25-12-17(22-23-25)19(2,3)4/h5-6,11-12,15H,7-10H2,1-4H3,(H,21,26)
• InChIKey: LMUCZFDQBDGDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(3-chloro-4-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-N-(3-chloro-4-methylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(3-chloro-4-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4836645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2299986
• LogD (pH = 7.4): 4.230002
• Log P: 4.230002
• 摩尔折射率: 116.3124 cm^3
• 极化性: 39.442383 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3