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

• ChemBase编号: 852245
• 分子式: C22H29ClN2O5
• 平均质量: 436.92906
• 单一同位素质量: 436.17649972
• SMILES: c1(oc(cc1)COC)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(o1)COC
• InChI: InChI=1S/C22H29ClN2O5/c1-27-12-9-24-22(26)16-3-6-21(20(23)13-16)30-17-7-10-25(11-8-17)14-18-4-5-19(29-18)15-28-2/h3-6,13,17H,7-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: JMDPUHCROZKWGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6598425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09516395
• LogD (pH = 7.4): 1.600372
• Log P: 2.0542638
• 摩尔折射率: 116.2438 cm^3
• 极化性: 44.667976 Å^3
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.31
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 8