5-tert-butyl-4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 449021
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1CCCCC1CN1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C20H33N3O3/c1-20(2,3)18-15(12-17(26-18)19(21)24)13-23-7-5-4-6-16(23)14-22-8-10-25-11-9-22/h12,16H,4-11,13-14H2,1-3H3,(H2,21,24)
• InChIKey: AORGLJCGIQBKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[2-(4-morpholinylmethyl)-1-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9191067
• LogD (pH = 7.4): 0.8468822
• Log P: 2.0008643
• 摩尔折射率: 103.5192 cm^3
• 极化性: 39.86731 Å^3
• 极化表面积: 71.94 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: 1
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6