5-tert-butyl-4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 654428
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H30N2O3/c1-5-7-19(13-22)8-6-9-21(12-19)11-14-10-15(17(20)23)24-16(14)18(2,3)4/h5,10,22H,1,6-9,11-13H2,2-4H3,(H2,20,23)
• InChIKey: KYNJFMBWALAQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• 别名: 4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}-5-tert-butyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.70844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49985456
• LogD (pH = 7.4): 1.2733488
• Log P: 2.188305
• 摩尔折射率: 96.6459 cm^3
• 极化性: 36.909607 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.46
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7