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

• ChemBase编号: 437754
• 分子式: C20H29ClF3N3O2
• 平均质量: 435.9113696
• 单一同位素质量: 435.19003952
• SMILES: C(F)(F)(F)CCCN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCCC(F)(F)F)C
• InChI: InChI=1S/C20H29ClF3N3O2/c1-26(2)13-9-25-19(28)15-4-5-18(17(21)14-15)29-16-6-11-27(12-7-16)10-3-8-20(22,23)24/h4-5,14,16H,3,6-13H2,1-2H3,(H,25,28)
• InChIKey: MIBGVRUDQARNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(4,4,4-trifluorobutyl)-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): -2.43858
• LogD (pH = 7.4): 1.0837319
• Log P: 3.0534468
• 摩尔折射率: 109.4282 cm^3
• 极化性: 41.263092 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.6
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7