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

• ChemBase编号: 739823
• 分子式: C21H28ClF3N2O2
• 平均质量: 432.9074296
• 单一同位素质量: 432.17914049
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCCC(F)(F)F)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CCCC(F)(F)F)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H28ClF3N2O2/c22-18-14-15(20(28)26-16-4-1-2-5-16)6-7-19(18)29-17-8-12-27(13-9-17)11-3-10-21(23,24)25/h6-7,14,16-17H,1-5,8-13H2,(H,26,28)
• InChIKey: FITGJFWKASFKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(4,4,4-trifluorobutyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7853129
• LogD (pH = 7.4): 3.5590472
• Log P: 4.389504
• 摩尔折射率: 107.8223 cm^3
• 极化性: 40.851017 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7