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

• ChemBase编号: 358311
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1nc(cn1CC1CN(C(=O)c2[nH]ccc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H25N5O/c24-18(16-8-3-9-19-16)22-10-4-5-14(11-22)12-23-13-17(20-21-23)15-6-1-2-7-15/h3,8-9,13-15,19H,1-2,4-7,10-12H2
• InChIKey: OIKOPGAAWFYFQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4304473
• LogD (pH = 7.4): 2.4304512
• Log P: 2.4304514
• 摩尔折射率: 104.2594 cm^3
• 极化性: 35.130116 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: 1.91
• LOG S: -3.21
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4