3-fluoro-4-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 392532
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: c1(C(=O)N2CCC(N3CC(CO)CCC3)CC2)c(cc(cc1)O)F
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(cc1F)O
• InChI: InChI=1S/C18H25FN2O3/c19-17-10-15(23)3-4-16(17)18(24)20-8-5-14(6-9-20)21-7-1-2-13(11-21)12-22/h3-4,10,13-14,22-23H,1-2,5-9,11-12H2
• InChIKey: FTSBFMQLQAWPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 3-fluoro-4-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}phenol
• 别名: 3-fluoro-4-{[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.626991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1673677
• LogD (pH = 7.4): -0.6977416
• Log P: -0.39610612
• 摩尔折射率: 91.0217 cm^3
• 极化性: 34.41268 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.48
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3