N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)oxane-2-carboxamide

• ChemBase编号: 455382
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(oc(cc1)C)CN1CCC(CNC(=O)C2OCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCO1)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N2O3/c1-14-5-6-16(23-14)13-20-9-7-15(8-10-20)12-19-18(21)17-4-2-3-11-22-17/h5-6,15,17H,2-4,7-13H2,1H3,(H,19,21)
• InChIKey: IGIUGYKVANLJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)oxane-2-carboxamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)oxane-2-carboxamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.919192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3387631
• LogD (pH = 7.4): 0.40885654
• Log P: 1.5532765
• 摩尔折射率: 90.1256 cm^3
• 极化性: 34.871876 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.48
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5