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

• ChemBase编号: 786618
• 分子式: C22H29ClN2O4
• 平均质量: 420.92966
• 单一同位素质量: 420.1815851
• SMILES: c1(oc(c(c1)C)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H29ClN2O4/c1-15-12-19(28-16(15)2)14-25-9-6-18(7-10-25)29-21-5-4-17(13-20(21)23)22(26)24-8-11-27-3/h4-5,12-13,18H,6-11,14H2,1-3H3,(H,24,26)
• InChIKey: GIPQCLZBFHYPME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4725057
• LogD (pH = 7.4): 2.2399862
• Log P: 2.9714687
• 摩尔折射率: 114.9901 cm^3
• 极化性: 43.802364 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.77
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7