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

• ChemBase编号: 656613
• 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)NCCc2c[nH]nc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H29N5O3/c24-17-3-2-16(18(25)19-5-4-15-12-20-21-13-15)14-23(17)7-1-6-22-8-10-26-11-9-22/h12-13,16H,1-11,14H2,(H,19,25)(H,20,21)
• InChIKey: RCGIEHMDPPIXEV-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-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.267721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3528295
• LogD (pH = 7.4): -1.0579983
• Log P: -0.938557
• 摩尔折射率: 99.5744 cm^3
• 极化性: 37.97675 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -1.19
• LOG S: -2.14
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 8