1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 738486
• 分子式: C17H23ClFNO2
• 平均质量: 327.8214232
• 单一同位素质量: 327.14013488
• SMILES: C(=O)(c1cc(cc(c1)F)Cl)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cc(F)cc(c1)Cl)O)C
• InChI: InChI=1S/C17H23ClFNO2/c1-11(2)7-16(21)12-3-5-20(6-4-12)17(22)13-8-14(18)10-15(19)9-13/h8-12,16,21H,3-7H2,1-2H3
• InChIKey: HKCBPYWIDNCHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-[1-(3-chloro-5-fluorobenzoyl)-4-piperidinyl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4673302
• LogD (pH = 7.4): 3.4673305
• Log P: 3.4673305
• 摩尔折射率: 86.5857 cm^3
• 极化性: 33.0441 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.84
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4