3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 459187
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(oc(c(c1)C)C)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H30N2O4/c1-16-13-21(27-17(16)2)15-24-10-7-19(8-11-24)28-20-6-4-5-18(14-20)22(25)23-9-12-26-3/h4-6,13-14,19H,7-12,15H2,1-3H3,(H,23,25)
• InChIKey: WLHBYXVNEOROJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-({1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18593976
• LogD (pH = 7.4): 1.5856999
• Log P: 2.367424
• 摩尔折射率: 110.1853 cm^3
• 极化性: 41.889835 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.11
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7