2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 863044
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c([nH]nc1C)C)CC(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-13-17(14(2)22-21-13)11-18(24)20-15-6-9-23(10-7-15)12-16-5-3-4-8-19-16/h3-5,8,15H,6-7,9-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: ORTBCKVFMINPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.900644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4188863
• LogD (pH = 7.4): 0.06851655
• Log P: 0.27792174
• 摩尔折射率: 94.8977 cm^3
• 极化性: 36.089024 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -1.68
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5