1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 714818
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)N(CCCc2cn(nc2)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H30N4O2/c1-21(11-5-6-15-12-20-22(2)13-15)19(25)16-9-10-18(24)23(14-16)17-7-3-4-8-17/h12-13,16-17H,3-11,14H2,1-2H3
• InChIKey: VQHRWJZFHCDCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3478574
• LogD (pH = 7.4): 1.3479605
• Log P: 1.3479618
• 摩尔折射率: 108.7423 cm^3
• 极化性: 37.489586 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6