3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 737620
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(C)(C)C)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1cc([nH]c1C(=O)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-13-9-14(2)20-17(13)18(25)23-8-6-7-15(10-23)11-24-12-16(21-22-24)19(3,4)5/h9,12,15,20H,6-8,10-11H2,1-5H3
• InChIKey: JMLOZZSQIUKMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.077657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2740333
• LogD (pH = 7.4): 3.274037
• Log P: 3.274037
• 摩尔折射率: 111.5515 cm^3
• 极化性: 37.538662 Å^3
• 极化表面积: 66.81 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: 2.67
• LOG S: -3.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4