N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-4-yl)acetamide

• ChemBase编号: 716679
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)Cc1ccncc1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3O/c1-3-27(24(28)18-21-8-13-25-14-9-21)19-22-10-15-26(16-11-22)17-12-23-7-5-4-6-20(23)2/h4-9,13-14,22H,3,10-12,15-19H2,1-2H3
• InChIKey: QOFNUFJQKRLFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-4-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(4-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.028495252
• LogD (pH = 7.4): 1.5220513
• Log P: 3.4045017
• 摩尔折射率: 116.2508 cm^3
• 极化性: 44.84192 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: 3.05
• LOG S: -3.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7