1-(4-{[1-(3-methylpyridin-2-yl)ethyl]amino}piperidin-1-yl)butan-1-one

• ChemBase编号: 792476
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(=O)CCC)CCC(NC(c2ncccc2C)C)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)NC(c1ncccc1C)C
• InChI: InChI=1S/C17H27N3O/c1-4-6-16(21)20-11-8-15(9-12-20)19-14(3)17-13(2)7-5-10-18-17/h5,7,10,14-15,19H,4,6,8-9,11-12H2,1-3H3
• InChIKey: UTFODNBWCUTBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(3-methylpyridin-2-yl)ethyl]amino}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{[1-(3-methylpyridin-2-yl)ethyl]amino}piperidin-1-yl)butan-1-one
• 别名: 1-butyryl-N-[1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0663089
• LogD (pH = 7.4): 0.5171619
• Log P: 1.8763847
• 摩尔折射率: 85.1122 cm^3
• 极化性: 33.458263 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.63
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5