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

• ChemBase编号: 823117
• 分子式: C23H29FN2O
• 平均质量: 368.4875632
• 单一同位素质量: 368.22639178
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H29FN2O/c1-2-26(23(27)21-10-4-3-5-11-21)18-20-9-7-14-25(17-20)15-13-19-8-6-12-22(24)16-19/h3-6,8,10-12,16,20H,2,7,9,13-15,17-18H2,1H3
• InChIKey: MPNIJWTUFIEKDN-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)benzamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)benzamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3504292
• LogD (pH = 7.4): 3.078959
• Log P: 4.312846
• 摩尔折射率: 109.4327 cm^3
• 极化性: 41.54122 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: 3.88
• LOG S: -4.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6