4-fluoro-N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 331992
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24FN3O/c23-19-9-7-17(8-10-19)22(27)25-12-16-4-3-11-26(14-16)15-18-13-24-21-6-2-1-5-20(18)21/h1-2,5-10,13,16,24H,3-4,11-12,14-15H2,(H,25,27)
• InChIKey: JIIPLGYXZHYSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 4-fluoro-N-{[1-(1H-indol-3-ylmethyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.736933
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.223091
• LogD (pH = 7.4): 1.6625463
• Log P: 3.5424628
• 摩尔折射率: 106.1189 cm^3
• 极化性: 41.296684 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.94
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5