1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 615247
• 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(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-22-9-3-6-15(22)16(24)23-10-7-17(25,8-11-23)13-4-2-5-14(12-13)18(19,20)21/h2-6,9,12,25H,7-8,10-11H2,1H3
• InChIKey: VCNSLEDNRQETRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3389494
• LogD (pH = 7.4): 2.3389492
• Log P: 2.3389494
• 摩尔折射率: 88.663 cm^3
• 极化性: 32.42385 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3