3-ethynyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide

• ChemBase编号: 752133
• 分子式: C24H27FN2O
• 平均质量: 378.4823832
• 单一同位素质量: 378.21074171
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1cc(C#C)ccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H27FN2O/c1-3-19-6-4-8-22(16-19)24(28)26(2)18-21-11-14-27(15-12-21)13-10-20-7-5-9-23(25)17-20/h1,4-9,16-17,21H,10-15,18H2,2H3
• InChIKey: KAKJMNLORVWYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethynyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 3-ethynyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• 别名: 3-ethynyl-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.136135
• LogD (pH = 7.4): 2.8744848
• Log P: 4.0653167
• 摩尔折射率: 109.9552 cm^3
• 极化性: 42.274258 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: 3.62
• LOG S: -5.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7