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

• ChemBase编号: 585669
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CC)CC)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)CC(CC)CC
• InChI: InChI=1S/C17H31N5O2/c1-3-14(4-2)12-21-9-6-15(7-10-21)22-13-16(19-20-22)17(24)18-8-5-11-23/h13-15,23H,3-12H2,1-2H3,(H,18,24)
• InChIKey: KLJHGGHASMKCGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4416175
• LogD (pH = 7.4): -1.4690851
• Log P: 0.9101373
• 摩尔折射率: 106.4765 cm^3
• 极化性: 36.24156 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -3.28
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7