N,N-diethyl-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 585727
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nnn(c1)C1CCN(CC=C(C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)CC=C(C)C)CC
• InChI: InChI=1S/C17H29N5O/c1-5-21(6-2)17(23)16-13-22(19-18-16)15-8-11-20(12-9-15)10-7-14(3)4/h7,13,15H,5-6,8-12H2,1-4H3
• InChIKey: KSGIAEYBFHJQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2110422
• LogD (pH = 7.4): 0.49785334
• Log P: 1.805741
• 摩尔折射率: 105.8847 cm^3
• 极化性: 35.361504 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.61
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4