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

• ChemBase编号: 606963
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)Cc1cccnc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O/c1-2-27(23(28)15-20-7-4-11-25-16-20)18-21-8-5-12-26(17-21)13-10-19-6-3-9-22(24)14-19/h3-4,6-7,9,11,14,16,21H,2,5,8,10,12-13,15,17-18H2,1H3
• InChIKey: FDYKQJXGDAMZHU-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)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-3-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.019914996
• LogD (pH = 7.4): 1.8244083
• Log P: 3.075339
• 摩尔折射率: 111.3272 cm^3
• 极化性: 42.697872 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7