N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 376748
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(CCC(CC(=O)NC(c2cnccc2)CC(C)(C)C)CC1)C(C)C
• Canonical SMILES: O=C(NC(c1cccnc1)CC(C)(C)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H35N3O/c1-16(2)24-11-8-17(9-12-24)13-20(25)23-19(14-21(3,4)5)18-7-6-10-22-15-18/h6-7,10,15-17,19H,8-9,11-14H2,1-5H3,(H,23,25)
• InChIKey: QIHLAHZKWXHTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.7542515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28396404
• LogD (pH = 7.4): 1.1939977
• Log P: 3.119531
• 摩尔折射率: 103.8546 cm^3
• 极化性: 40.912506 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: 3.1
• LOG S: -3.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7