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

• ChemBase编号: 451214
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: c1(nnn(c1)C1CN(Cc2cc(F)ccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN5O2/c19-15-5-1-4-14(10-15)11-23-8-2-6-16(12-23)24-13-17(21-22-24)18(26)20-7-3-9-25/h1,4-5,10,13,16,25H,2-3,6-9,11-12H2,(H,20,26)
• InChIKey: QKYBKOLVQGAEIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9567874
• LogD (pH = 7.4): 0.7415592
• Log P: 1.2016386
• 摩尔折射率: 108.1385 cm^3
• 极化性: 36.32723 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7