1-(2-{1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 564897
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: N1(C(C2=CCCN(C2)CCn2ncc(c2)Cl)CCCC1)C(=O)C
• Canonical SMILES: Clc1cnn(c1)CCN1CCC=C(C1)C1CCCCN1C(=O)C
• InChI: InChI=1S/C17H25ClN4O/c1-14(23)22-8-3-2-6-17(22)15-5-4-7-20(12-15)9-10-21-13-16(18)11-19-21/h5,11,13,17H,2-4,6-10,12H2,1H3
• InChIKey: FUGWZLUZTULXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{1-[2-(4-chloropyrazol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 5-(1-acetylpiperidin-2-yl)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6329604
• LogD (pH = 7.4): 1.0493894
• Log P: 1.4765112
• 摩尔折射率: 104.7568 cm^3
• 极化性: 35.781418 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4