N-cyclopropyl-4-methoxy-2-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 825698
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(o1)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N2O4/c1-15-3-6-19(27-15)14-24-11-9-17(10-12-24)28-21-13-18(26-2)7-8-20(21)22(25)23-16-4-5-16/h3,6-8,13,16-17H,4-5,9-12,14H2,1-2H3,(H,23,25)
• InChIKey: XTVCUAAVNXYZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-2-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2305546
• LogD (pH = 7.4): 1.5301658
• Log P: 2.2088714
• 摩尔折射率: 107.775 cm^3
• 极化性: 41.2288 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: 2.9
• LOG S: -4.58
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6