N-(2-methoxyethyl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 507566
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(o1)COC
• InChI: InChI=1S/C18H30N2O4/c1-22-12-9-19-18(21)6-3-15-7-10-20(11-8-15)13-16-4-5-17(24-16)14-23-2/h4-5,15H,3,6-14H2,1-2H3,(H,19,21)
• InChIKey: ZOVZOMNZFQIDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• 极化性: 36.373962 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.509168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0369105
• LogD (pH = 7.4): -0.2874196
• Log P: 0.8467058
• 摩尔折射率: 93.7566 cm^3

Provided by Chembridge

• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.24