2-[2-(morpholin-4-yl)ethyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 841841
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H29N5O2/c27-21(23-18-5-3-7-20(17-18)26-11-4-9-22-26)25-10-2-1-6-19(25)8-12-24-13-15-28-16-14-24/h3-5,7,9,11,17,19H,1-2,6,8,10,12-16H2,(H,23,27)
• InChIKey: WTMIPYCPRNTJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-yl)ethyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(morpholin-4-yl)ethyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-(2-morpholin-4-ylethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.156891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58947325
• LogD (pH = 7.4): 2.0092723
• Log P: 2.1808183
• 摩尔折射率: 111.524 cm^3
• 极化性: 42.596066 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5