N-cyclopentyl-1-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 834769
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(nnn(c1)C1CN(Cc2cc(F)ccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H26FN5O/c21-16-6-3-5-15(11-16)12-25-10-4-9-18(13-25)26-14-19(23-24-26)20(27)22-17-7-1-2-8-17/h3,5-6,11,14,17-18H,1-2,4,7-10,12-13H2,(H,22,27)
• InChIKey: POTYBONOGMYFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(3-fluorobenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8340435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.028246
• LogD (pH = 7.4): 2.7265377
• Log P: 3.1864827
• 摩尔折射率: 113.394 cm^3
• 极化性: 38.621468 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5