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

• ChemBase编号: 682761
• 分子式: C18H24ClFN2O
• 平均质量: 338.8473632
• 单一同位素质量: 338.1561193
• SMILES: C1(=CCCN(C1)Cc1c(ccc(c1)F)Cl)C(N(C(=O)C)C)CC
• Canonical SMILES: CCC(N(C(=O)C)C)C1=CCCN(C1)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C18H24ClFN2O/c1-4-18(21(3)13(2)23)14-6-5-9-22(11-14)12-15-10-16(20)7-8-17(15)19/h6-8,10,18H,4-5,9,11-12H2,1-3H3
• InChIKey: IIPLBIPRFNQQFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4360807
• LogD (pH = 7.4): 2.928615
• Log P: 3.1430695
• 摩尔折射率: 93.724 cm^3
• 极化性: 35.714214 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.07
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5