(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 435833
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC[C@@](C(C1)(C)C)(O)COC)C
• InChI: InChI=1S/C17H29N3O3/c1-6-8-20-10-14(13(2)18-20)15(21)19-9-7-17(22,12-23-5)16(3,4)11-19/h10,22H,6-9,11-12H2,1-5H3/t17-/m1/s1
• InChIKey: NQGQXEPJVCJQDE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8761928
• LogD (pH = 7.4): 0.8763248
• Log P: 0.87632674
• 摩尔折射率: 101.114 cm^3
• 极化性: 34.36409 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.33
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5