1-({[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 585820
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(=O)(NC(c1cc(c(cc1)O)F)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C16H22FN3O3/c1-10(12-2-3-14(21)13(17)8-12)19-15(22)9-20-6-4-11(5-7-20)16(18)23/h2-3,8,10-11,21H,4-7,9H2,1H3,(H2,18,23)(H,19,22)
• InChIKey: HNZMSNGLBQWDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[1-(3-fluoro-4-hydroxyphenyl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.441911
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6096392
• LogD (pH = 7.4): -0.03441646
• Log P: 0.080216974
• 摩尔折射率: 84.2244 cm^3
• 极化性: 32.28555 Å^3
• 极化表面积: 95.66 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: 3
• Log P: 0.11
• LOG S: -2.38
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5