N-{[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 680362
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)C)CC1=CCCN(C1)CCCF
• Canonical SMILES: FCCCN1CCC=C(C1)CN(C1CCCc2c1cccc2)C(=O)C
• InChI: InChI=1S/C21H29FN2O/c1-17(25)24(16-18-7-5-13-23(15-18)14-6-12-22)21-11-4-9-19-8-2-3-10-20(19)21/h2-3,7-8,10,21H,4-6,9,11-16H2,1H3
• InChIKey: RIVAWUPGETZXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.13001578
• LogD (pH = 7.4): 1.6284169
• Log P: 2.7069678
• 摩尔折射率: 101.4074 cm^3
• 极化性: 38.58348 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5