N-({1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 429171
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(CNC(=O)c2cnccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-19(16(2)25(3)24-15)8-9-20(27)26-11-5-6-17(14-26)12-23-21(28)18-7-4-10-22-13-18/h4,7,10,13,17H,5-6,8-9,11-12,14H2,1-3H3,(H,23,28)
• InChIKey: ITKZTWDPKBDMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6158218
• LogD (pH = 7.4): 0.62335104
• Log P: 0.6234477
• 摩尔折射率: 120.2852 cm^3
• 极化性: 41.016552 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6