N-cyclopentyl-N-[2-(dimethylamino)ethyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 527631
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N(C(=O)CCc1ccncc1)(CCN(C)C)C1CCCC1
• Canonical SMILES: CN(CCN(C(=O)CCc1ccncc1)C1CCCC1)C
• InChI: InChI=1S/C17H27N3O/c1-19(2)13-14-20(16-5-3-4-6-16)17(21)8-7-15-9-11-18-12-10-15/h9-12,16H,3-8,13-14H2,1-2H3
• InChIKey: MZYUGHHEKBRHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[2-(dimethylamino)ethyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-[2-(dimethylamino)ethyl]-3-(pyridin-4-yl)propanamide
• 别名: N-cyclopentyl-N-[2-(dimethylamino)ethyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1192232
• LogD (pH = 7.4): 0.7509844
• Log P: 1.8516463
• 摩尔折射率: 85.8576 cm^3
• 极化性: 33.5371 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.63
• LOG S: -1.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7