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

• ChemBase编号: 845291
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(C(=O)N(Cc2n[nH]cc2)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)Cc1cc[nH]n1
• InChI: InChI=1S/C18H29N5O3/c1-21(14-16-5-6-19-20-16)18(25)15-3-4-17(24)23(13-15)8-2-7-22-9-11-26-12-10-22/h5-6,15H,2-4,7-14H2,1H3,(H,19,20)
• InChIKey: WPJXAYFBUYZXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.33626
• LogD (pH = 7.4): -1.0415105
• Log P: -0.92207026
• 摩尔折射率: 99.1939 cm^3
• 极化性: 37.97589 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.07
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7