1-(3-chloro-4-fluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 517783
• 分子式: C17H22ClFN2O2
• 平均质量: 340.8201832
• 单一同位素质量: 340.13538385
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H22ClFN2O2/c18-14-10-13(4-5-15(14)19)16(22)21-9-3-6-17(23,12-21)11-20-7-1-2-8-20/h4-5,10,23H,1-3,6-9,11-12H2
• InChIKey: KURCLBQIPPEYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(3-chloro-4-fluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(3-chloro-4-fluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1846901
• LogD (pH = 7.4): 0.2417973
• Log P: 2.141658
• 摩尔折射率: 88.9042 cm^3
• 极化性: 33.88103 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3