1-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 829164
• 分子式: C23H26ClFN2O2
• 平均质量: 416.9161432
• 单一同位素质量: 416.16668398
• SMILES: C(=O)(c1c(OC2CCN(Cc3c(F)cccc3Cl)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1c(F)cccc1Cl)N1CCCC1
• InChI: InChI=1S/C23H26ClFN2O2/c24-20-7-5-8-21(25)19(20)16-26-14-10-17(11-15-26)29-22-9-2-1-6-18(22)23(28)27-12-3-4-13-27/h1-2,5-9,17H,3-4,10-16H2
• InChIKey: XGGOZIVSPHDFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2-chloro-6-fluorobenzyl)-4-[2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.700207
• LogD (pH = 7.4): 3.9203842
• Log P: 4.0173903
• 摩尔折射率: 114.0189 cm^3
• 极化性: 43.455013 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5