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

• ChemBase编号: 761717
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c[nH]nc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H27N5O3/c24-16-3-1-8-22(16)9-2-10-23-13-15(4-5-17(23)25)18(26)19-7-6-14-11-20-21-12-14/h11-12,15H,1-10,13H2,(H,19,26)(H,20,21)
• InChIKey: HAAJNZCWYKTLKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2663004
• LogD (pH = 7.4): -1.2661611
• Log P: -1.2661593
• 摩尔折射率: 97.6664 cm^3
• 极化性: 36.988045 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.07
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 8