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

• ChemBase编号: 766917
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(C(=O)N(CCc2c[nH]nc2)C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C19H29N5O3/c1-22(11-7-15-12-20-21-13-15)19(27)16-5-6-18(26)24(14-16)10-3-9-23-8-2-4-17(23)25/h12-13,16H,2-11,14H2,1H3,(H,20,21)
• InChIKey: WLWLFXBLBVSYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: N-methyl-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: 14.295594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0426245
• LogD (pH = 7.4): -1.042485
• Log P: -1.0424832
• 摩尔折射率: 102.5631 cm^3
• 极化性: 38.82031 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.93
• LOG S: -2.45
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 8