2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 399517
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c1(C(=O)N(Cc2oc(cc2)C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccc(o1)C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H28N2O5/c1-15-5-6-19(28-15)14-23(3)22(26)20-13-18(27-4)7-8-21(20)29-17-9-11-24(12-10-17)16(2)25/h5-8,13,17H,9-12,14H2,1-4H3
• InChIKey: OZXNWMGBXZDUPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1938772
• LogD (pH = 7.4): 1.1938772
• Log P: 1.1938772
• 摩尔折射率: 109.7317 cm^3
• 极化性: 41.666214 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.73
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5