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

• ChemBase编号: 704017
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5O2/c1-15-5-7-16(8-6-15)12-23-10-2-4-17(13-23)24-14-18(21-22-24)19(26)20-9-3-11-25/h5-8,14,17,25H,2-4,9-13H2,1H3,(H,20,26)
• InChIKey: GKRVCZZRLNNAPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2149061
• LogD (pH = 7.4): 0.5506164
• Log P: 1.572358
• 摩尔折射率: 112.9633 cm^3
• 极化性: 38.37935 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: 1.43
• LOG S: -3.8
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7