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

• ChemBase编号: 717288
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)CCC(C(=O)NCCn2nccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCn1cccn1
• InChI: InChI=1S/C18H29N5O3/c24-17-4-3-16(18(25)19-6-10-23-9-1-5-20-23)15-22(17)8-2-7-21-11-13-26-14-12-21/h1,5,9,16H,2-4,6-8,10-15H2,(H,19,25)
• InChIKey: SVVPBTMSGLAOCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4405584
• LogD (pH = 7.4): -1.1457355
• Log P: -1.0262944
• 摩尔折射率: 109.5118 cm^3
• 极化性: 37.978065 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: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.13
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8