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

• ChemBase编号: 652941
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(NC(c1cnccc1)CC(C)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1cccnc1)CC(C)C
• InChI: InChI=1S/C19H31N3O/c1-4-22-10-7-16(8-11-22)13-19(23)21-18(12-15(2)3)17-6-5-9-20-14-17/h5-6,9,14-16,18H,4,7-8,10-13H2,1-3H3,(H,21,23)
• InChIKey: CRLYTOPDGCXJIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.685352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89030486
• LogD (pH = 7.4): 0.7478003
• Log P: 2.4029088
• 摩尔折射率: 94.9607 cm^3
• 极化性: 37.22316 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.27
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7