N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 639529
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n[nH]c(c2)CCC)C)C1)CCN1CCOCC1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CCC(=O)N(C1)CCN1CCOCC1)C
• InChI: InChI=1S/C20H33N5O3/c1-3-4-17-13-18(22-21-17)15-23(2)20(27)16-5-6-19(26)25(14-16)8-7-24-9-11-28-12-10-24/h13,16H,3-12,14-15H2,1-2H3,(H,21,22)
• InChIKey: VUFBAPICPOIOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.400049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69537395
• LogD (pH = 7.4): 0.1499727
• Log P: 0.18462238
• 摩尔折射率: 108.6032 cm^3
• 极化性: 41.5683 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.28
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6