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

• ChemBase编号: 757213
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(c2cnccc2)CCCC1)C)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-17(15(2)22(3)21-14)9-10-19(24)23-12-5-4-8-18(23)16-7-6-11-20-13-16/h6-7,11,13,18H,4-5,8-10,12H2,1-3H3
• InChIKey: CLFVJEKICQJPSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8005804
• LogD (pH = 7.4): 1.8707129
• Log P: 1.8716978
• 摩尔折射率: 106.4947 cm^3
• 极化性: 36.32193 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: 1.9
• LOG S: -1.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4