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

• ChemBase编号: 553448
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: N1(C(C2=CCCN(C2)Cc2cnc(Cl)cc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1C1=CCCN(C1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C18H24ClN3O/c1-14(23)22-10-3-2-6-17(22)16-5-4-9-21(13-16)12-15-7-8-18(19)20-11-15/h5,7-8,11,17H,2-4,6,9-10,12-13H2,1H3
• InChIKey: GHVNIKLVWRLQHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2558384
• LogD (pH = 7.4): 1.7549436
• Log P: 1.9739082
• 摩尔折射率: 95.2814 cm^3
• 极化性: 36.329674 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3