1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 767564
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCc2ccncc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1ccncc1
• InChI: InChI=1S/C18H24N4O/c23-18(6-5-16-7-11-19-12-8-16)22-14-2-1-4-17(22)9-15-21-13-3-10-20-21/h3,7-8,10-13,17H,1-2,4-6,9,14-15H2
• InChIKey: GENHRYQNLUXSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}propyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5612717
• LogD (pH = 7.4): 1.676231
• Log P: 1.6779737
• 摩尔折射率: 101.0953 cm^3
• 极化性: 34.724014 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: 1.66
• LOG S: -1.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6