2-(1-ethylpiperidin-4-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]acetamide

• ChemBase编号: 836016
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)CC1CCN(CC1)CC
• Canonical SMILES: CCC(N(C(=O)CC1CCN(CC1)CC)C)c1cccnc1
• InChI: InChI=1S/C18H29N3O/c1-4-17(16-7-6-10-19-14-16)20(3)18(22)13-15-8-11-21(5-2)12-9-15/h6-7,10,14-15,17H,4-5,8-9,11-13H2,1-3H3
• InChIKey: UDOWMSUOFFJTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-methyl-N-[1-(3-pyridinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3980267
• LogD (pH = 7.4): 0.23989156
• Log P: 1.8949971
• 摩尔折射率: 90.7078 cm^3
• 极化性: 35.378803 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6