4-(4-methylphenoxy)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidine

• ChemBase编号: 851898
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)C2(Oc3ccc(cc3)C)CCNCC2)C(C(F)(F)F)CCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-13-4-6-14(7-5-13)25-17(8-10-22-11-9-17)16(24)23-12-2-3-15(23)18(19,20)21/h4-7,15,22H,2-3,8-12H2,1H3
• InChIKey: UHGXHRDMAHSGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidine
• IUPAC传统名: 4-(4-methylphenoxy)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidine
• 别名: 4-(4-methylphenoxy)-4-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44720367
• LogD (pH = 7.4): 0.563569
• Log P: 2.739955
• 摩尔折射率: 88.1201 cm^3
• 极化性: 33.553535 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.9
• LOG S: -4.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3