2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 470844
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C18H28N4O3/c1-13-8-15(20-22(13)10-16(24)19-2)17(25)21-7-3-6-18(11-21,12-23)9-14-4-5-14/h8,14,23H,3-7,9-12H2,1-2H3,(H,19,24)
• InChIKey: SAGNZNFSDQKUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• 别名: 2-(3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.703384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20422284
• LogD (pH = 7.4): 0.20422582
• Log P: 0.20422588
• 摩尔折射率: 106.1492 cm^3
• 极化性: 36.100666 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.98
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6