1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396800
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: c1(nnn(c1)C1CN(CC(C)(C)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C16H29N5O2/c1-16(2,3)12-20-8-4-6-13(10-20)21-11-14(18-19-21)15(23)17-7-5-9-22/h11,13,22H,4-10,12H2,1-3H3,(H,17,23)
• InChIKey: RFRNIJZJBHYVGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2693787
• LogD (pH = 7.4): -0.70096684
• Log P: 0.95676756
• 摩尔折射率: 101.4518 cm^3
• 极化性: 34.405727 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: 1.05
• LOG S: -2.95
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7