1-[2-(pyridin-2-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 478171
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H26N4O/c1-14-15(2)21-23(16(14)3)13-10-19(24)22-12-7-5-9-18(22)17-8-4-6-11-20-17/h4,6,8,11,18H,5,7,9-10,12-13H2,1-3H3
• InChIKey: PZUDQZLGTVHUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 2-{1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2344894
• LogD (pH = 7.4): 2.2512424
• Log P: 2.2514594
• 摩尔折射率: 105.9642 cm^3
• 极化性: 36.327137 Å^3
• 极化表面积: 51.02 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: 2.45
• LOG S: -2.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4