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

• ChemBase编号: 452852
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: c1(oc(c(c1)C)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1oc(c(c1)C)C)C
• InChI: InChI=1S/C23H32ClN3O3/c1-16-13-20(29-17(16)2)15-27-10-7-19(8-11-27)30-22-6-5-18(14-21(22)24)23(28)25-9-12-26(3)4/h5-6,13-14,19H,7-12,15H2,1-4H3,(H,25,28)
• InChIKey: LVZDXJZYALNHGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.349676
• LogD (pH = 7.4): 1.1663833
• Log P: 3.0370886
• 摩尔折射率: 121.9657 cm^3
• 极化性: 46.45603 Å^3
• 极化表面积: 57.95 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: 4.06
• LOG S: -4.51
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7