N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)but-2-ynamide

• ChemBase编号: 516188
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: C(=O)(C#CC)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C#CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O/c1-3-7-20(24)23(4-2)16-18-9-6-12-22(15-18)13-11-17-8-5-10-19(21)14-17/h5,8,10,14,18H,4,6,9,11-13,15-16H2,1-2H3
• InChIKey: DCAOSCQLOMUGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.80106187
• LogD (pH = 7.4): 2.546989
• Log P: 3.700417
• 摩尔折射率: 97.4033 cm^3
• 极化性: 36.59021 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.91
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6