N-(2-methoxyethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 429222
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)n[nH]cc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H29N5O3/c1-26-12-8-19-17(24)14-3-2-9-23(13-14)15-5-10-22(11-6-15)18(25)16-4-7-20-21-16/h4,7,14-15H,2-3,5-6,8-13H2,1H3,(H,19,24)(H,20,21)
• InChIKey: LQMIAUWEUSPNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(1H-pyrazol-3-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.376213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7808125
• LogD (pH = 7.4): -2.4468355
• Log P: -0.68715477
• 摩尔折射率: 99.6866 cm^3
• 极化性: 37.7779 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.75
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6