1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 565229
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCc2ncccc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)CCc1ccccn1
• InChI: InChI=1S/C18H24N4O/c23-18(8-7-16-5-1-3-10-20-16)22-12-4-2-6-17(22)9-13-21-14-11-19-15-21/h1,3,5,10-11,14-15,17H,2,4,6-9,12-13H2
• InChIKey: CZLMOVFUVLASMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one
• 别名: 2-(3-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65024877
• LogD (pH = 7.4): 1.1599656
• Log P: 1.2292356
• 摩尔折射率: 89.6196 cm^3
• 极化性: 34.730553 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6