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

• ChemBase编号: 415448
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2c(OCC=C)cccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1OCC=C
• InChI: InChI=1S/C21H29N5O3/c1-2-13-29-20-9-4-3-7-17(20)14-25-11-5-8-18(15-25)26-16-19(23-24-26)21(28)22-10-6-12-27/h2-4,7,9,16,18,27H,1,5-6,8,10-15H2,(H,22,28)
• InChIKey: DAUWTIJHYZOXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722073
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6744043
• LogD (pH = 7.4): 1.0631425
• Log P: 1.6325152
• 摩尔折射率: 123.548 cm^3
• 极化性: 42.57889 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.63
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 10