1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 598633
• 分子式: C22H31ClFN3O
• 平均质量: 407.9524432
• 单一同位素质量: 407.21396853
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(cc(cc3)F)Cl)CC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H31ClFN3O/c23-21-15-19(24)4-3-18(21)16-25-11-7-20(8-12-25)26-13-5-17(6-14-26)22(28)27-9-1-2-10-27/h3-4,15,17,20H,1-2,5-14,16H2
• InChIKey: DYXXNSANCZQOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(2-chloro-4-fluorobenzyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0506016
• LogD (pH = 7.4): 0.46823084
• Log P: 2.807513
• 摩尔折射率: 112.6115 cm^3
• 极化性: 43.400257 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4