N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 676425
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H30N4O/c1-14(2)21-10-6-8-16(13-21)17(22)19(3)9-5-7-15-11-18-20(4)12-15/h11-12,14,16H,5-10,13H2,1-4H3
• InChIKey: ZVVKCADZLFACOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7039393
• LogD (pH = 7.4): -0.5582594
• Log P: 1.7185432
• 摩尔折射率: 101.871 cm^3
• 极化性: 34.840847 Å^3
• 极化表面积: 41.37 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: 1.35
• LOG S: -2.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6