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

• ChemBase编号: 366768
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c(C)cccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C19H27N5O2/c1-15-6-2-3-7-16(15)12-23-10-4-8-17(13-23)24-14-18(21-22-24)19(26)20-9-5-11-25/h2-3,6-7,14,17,25H,4-5,8-13H2,1H3,(H,20,26)
• InChIKey: OZXVHTVQSRXTPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4135072
• LogD (pH = 7.4): 0.30711678
• Log P: 1.572358
• 摩尔折射率: 112.9633 cm^3
• 极化性: 38.379604 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: 1.38
• LOG S: -3.52
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7