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

• ChemBase编号: 583085
• 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)CCCC)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C19H29N5O/c1-4-5-8-17-13-24(22-21-17)12-16-7-6-9-23(11-16)19(25)18-14(2)10-15(3)20-18/h10,13,16,20H,4-9,11-12H2,1-3H3
• InChIKey: RTXGISYFNJMJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[(4-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): 3.0641687
• LogD (pH = 7.4): 3.0641737
• Log P: 3.0641737
• 摩尔折射率: 111.678 cm^3
• 极化性: 37.53956 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6