N-cyclopropyl-2-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 725363
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2oc(c(c2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1oc(c(c1)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H30N2O4/c1-15-12-20(28-16(15)2)14-25-10-8-18(9-11-25)29-22-13-19(27-3)6-7-21(22)23(26)24-17-4-5-17/h6-7,12-13,17-18H,4-5,8-11,14H2,1-3H3,(H,24,26)
• InChIKey: IRIOQLDMGCWJJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21929081
• LogD (pH = 7.4): 1.9871469
• Log P: 2.722293
• 摩尔折射率: 112.8162 cm^3
• 极化性: 42.989906 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.06
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6