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

• ChemBase编号: 439556
• 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)NCCCn2nccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCCn1cccn1
• InChI: InChI=1S/C19H31N5O3/c25-18-5-4-17(19(26)20-6-1-10-24-11-2-7-21-24)16-23(18)9-3-8-22-12-14-27-15-13-22/h2,7,11,17H,1,3-6,8-10,12-16H2,(H,20,26)
• InChIKey: PGVBSEAWMOSYRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.08
• LOG S: -1.04
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6

JChem

• LogD (pH = 5.5): -2.3806024
• LogD (pH = 7.4): -1.0857759
• Log P: -0.96633464
• 摩尔折射率: 114.3772 cm^3
• 极化性: 39.812675 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.541497
• 质子受体: 5
• 质子供体: 1