2-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 674712
• 分子式: C18H21FN2
• 平均质量: 284.3711432
• 单一同位素质量: 284.1688769
• SMILES: N1(Cc2ncccc2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H21FN2/c19-17-6-4-15(5-7-17)13-16-8-11-21(12-9-16)14-18-3-1-2-10-20-18/h1-7,10,16H,8-9,11-14H2
• InChIKey: SLDHPVWRACWJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-{[4-(4-fluorobenzyl)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2619648
• LogD (pH = 7.4): 3.01238
• Log P: 3.6369019
• 摩尔折射率: 83.5246 cm^3
• 极化性: 32.28661 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 3.75
• LOG S: -3.61
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4