3-chloro-4-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 439519
• 分子式: C21H27ClN2O5
• 平均质量: 422.90248
• 单一同位素质量: 422.16084965
• SMILES: c1(oc(cc1)CO)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H27ClN2O5/c1-27-11-8-23-21(26)15-2-5-20(19(22)12-15)29-16-6-9-24(10-7-16)13-17-3-4-18(14-25)28-17/h2-5,12,16,25H,6-11,13-14H2,1H3,(H,23,26)
• InChIKey: SPHQAPRODRQGAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.678169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73865473
• LogD (pH = 7.4): 0.9569965
• Log P: 1.4111373
• 摩尔折射率: 111.4926 cm^3
• 极化性: 42.76544 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -4.02
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8