{1-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol

• ChemBase编号: 586707
• 分子式: C18H22FNO4
• 平均质量: 335.3699832
• 单一同位素质量: 335.15328641
• SMILES: C1(C(=O)N2CC(C(=O)c3c(ccc(c3)F)OC)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C18H22FNO4/c1-24-15-5-4-13(19)9-14(15)16(22)12-3-2-8-20(10-12)17(23)18(11-21)6-7-18/h4-5,9,12,21H,2-3,6-8,10-11H2,1H3
• InChIKey: CWEMHBZAKKGWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol
• IUPAC传统名: {1-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol
• 别名: (5-fluoro-2-methoxyphenyl)(1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 14.840302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4403908
• LogD (pH = 7.4): 1.440391
• Log P: 1.440391
• 摩尔折射率: 86.6588 cm^3
• 极化性: 33.263523 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.86
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5