N-ethyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 629164
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(=O)CCC(C(=O)N(CCn2nccc2)CC)C1)CCN1CCOCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCN1CCOCC1)CCn1cccn1
• InChI: InChI=1S/C19H31N5O3/c1-2-22(10-11-24-7-3-6-20-24)19(26)17-4-5-18(25)23(16-17)9-8-21-12-14-27-15-13-21/h3,6-7,17H,2,4-5,8-16H2,1H3
• InChIKey: KQRWTBMSZOTHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: N-ethyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.385758
• LogD (pH = 7.4): -0.54041964
• Log P: -0.50577015
• 摩尔折射率: 114.2917 cm^3
• 极化性: 39.81262 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: 0.64
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7