N-({1-[(2-chloro-5-fluorophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 455256
• 分子式: C16H20ClFN2O2
• 平均质量: 326.7936032
• 单一同位素质量: 326.11973379
• SMILES: c1(CN2CC=C(CNC(=O)COC)CC2)c(ccc(c1)F)Cl
• Canonical SMILES: COCC(=O)NCC1=CCN(CC1)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C16H20ClFN2O2/c1-22-11-16(21)19-9-12-4-6-20(7-5-12)10-13-8-14(18)2-3-15(13)17/h2-4,8H,5-7,9-11H2,1H3,(H,19,21)
• InChIKey: RLOGLODVKKJYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-chloro-5-fluorophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({1-[(2-chloro-5-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)-2-methoxyacetamide
• 别名: N-{[1-(2-chloro-5-fluorobenzyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.955851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48725602
• LogD (pH = 7.4): 1.7088004
• Log P: 1.8061745
• 摩尔折射率: 86.3379 cm^3
• 极化性: 32.76482 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6