N-ethyl-3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 504325
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: N1(C(=O)NCC)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C14H26N2O2/c1-4-15-13(18)16-9-5-7-14(10-16,11-17)8-6-12(2)3/h6,17H,4-5,7-11H2,1-3H3,(H,15,18)
• InChIKey: ADXMAABUSOXNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-ethyl-3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 28.508621 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.985521
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1917161
• LogD (pH = 7.4): 1.1917166
• Log P: 1.1917166
• 摩尔折射率: 74.5693 cm^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.12