1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 606823
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: n1(ncc(c1)CNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H33N5O3/c1-16(2)25-14-17(13-22-25)12-21-20(27)18-4-5-19(26)24(15-18)7-3-6-23-8-10-28-11-9-23/h13-14,16,18H,3-12,15H2,1-2H3,(H,21,27)
• InChIKey: VCOVYQHEAVBQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.38223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7443613
• LogD (pH = 7.4): -0.4495995
• Log P: -0.3301592
• 摩尔折射率: 119.2028 cm^3
• 极化性: 41.565952 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.2
• LOG S: -1.62
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7