1-(2-{1-[2-(pyridin-2-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 636429
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(C2=CCCN(C2)CCc2ncccc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1C1=CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C19H27N3O/c1-16(23)22-13-5-3-9-19(22)17-7-6-12-21(15-17)14-10-18-8-2-4-11-20-18/h2,4,7-8,11,19H,3,5-6,9-10,12-15H2,1H3
• InChIKey: KITUYJIRQWSDDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3245891
• LogD (pH = 7.4): 0.44637674
• Log P: 1.4681709
• 摩尔折射率: 93.5925 cm^3
• 极化性: 36.177048 Å^3
• 极化表面积: 36.44 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: 0.7
• LOG S: -0.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4