3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorobenzoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 322827
• 分子式: C23H27ClFN3O3
• 平均质量: 447.9301832
• 单一同位素质量: 447.17249764
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C23H27ClFN3O3/c1-27(2)14-11-26-22(29)16-7-8-21(19(24)15-16)31-17-9-12-28(13-10-17)23(30)18-5-3-4-6-20(18)25/h3-8,15,17H,9-14H2,1-2H3,(H,26,29)
• InChIKey: XZXZUOVUJRGTIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12462203
• LogD (pH = 7.4): 1.6239545
• Log P: 2.763157
• 摩尔折射率: 119.9294 cm^3
• 极化性: 45.235493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6