N-(3-fluorophenyl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase编号: 838587
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: C(=O)(Nc1cc(F)ccc1)c1cc(CN2CC=CCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C19H19FN2O/c20-17-8-5-9-18(13-17)21-19(23)16-7-4-6-15(12-16)14-22-10-2-1-3-11-22/h1-2,4-9,12-13H,3,10-11,14H2,(H,21,23)
• InChIKey: RUYDJLLTCBVKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-(3-fluorophenyl)benzamide
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-(3-fluorophenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.385437
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.629655
• LogD (pH = 7.4): 3.3297222
• Log P: 3.7935812
• 摩尔折射率: 93.4552 cm^3
• 极化性: 34.185772 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.7
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4