1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 864976
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-22-9-3-6-16(22)17(24)23-10-7-14(8-11-23)25-15-5-2-4-13(12-15)18(19,20)21/h2-6,9,12,14H,7-8,10-11H2,1H3
• InChIKey: PLKAQWZRNNTXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(1-methylpyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0248592
• LogD (pH = 7.4): 3.0248592
• Log P: 3.0248592
• 摩尔折射率: 88.4207 cm^3
• 极化性: 32.482132 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 2.31
• LOG S: -3.74
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4