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

• ChemBase编号: 448477
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(F)cc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN5O2/c19-15-4-2-14(3-5-15)12-23-9-6-16(7-10-23)24-13-17(21-22-24)18(26)20-8-1-11-25/h2-5,13,16,25H,1,6-12H2,(H,20,26)
• InChIKey: HKQWHXZRQBGODY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6926693
• LogD (pH = 7.4): 0.06769737
• Log P: 0.74423563
• 摩尔折射率: 108.3593 cm^3
• 极化性: 36.32729 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: 2.05
• LOG S: -3.63
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7