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

• ChemBase编号: 469262
• 分子式: C18H23F2N5O2
• 平均质量: 379.4043264
• 单一同位素质量: 379.18198144
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)F)F)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N5O2/c19-15-5-4-13(9-16(15)20)10-24-7-1-3-14(11-24)25-12-17(22-23-25)18(27)21-6-2-8-26/h4-5,9,12,14,26H,1-3,6-8,10-11H2,(H,21,27)
• InChIKey: WRXBEOWKKFAJCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22116482
• LogD (pH = 7.4): 1.1813395
• Log P: 1.3443404
• 摩尔折射率: 108.3549 cm^3
• 极化性: 36.07832 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: 2.28
• LOG S: -3.96
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7