7-fluoro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 855379
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C17H21FN2O3/c1-11-13-5-2-6-14(18)16(13)23-15(11)17(22)19-7-9-20-8-3-4-12(21)10-20/h2,5-6,12,21H,3-4,7-10H2,1H3,(H,19,22)
• InChIKey: JCIQEOGHFVAJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N-[2-(3-hydroxy-1-piperidinyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.697869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38976517
• LogD (pH = 7.4): 1.2370222
• Log P: 1.576917
• 摩尔折射率: 85.5319 cm^3
• 极化性: 33.29704 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.35
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4