(4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 738874
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C17H29N3O3/c1-6-23-10-9-20-14(11-13(2)18-20)15(21)19-8-7-17(5,22)16(3,4)12-19/h11,22H,6-10,12H2,1-5H3/t17-/m0/s1
• InChIKey: FFVPVMJBANKBES-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63050705
• LogD (pH = 7.4): 0.6306121
• Log P: 0.63061345
• 摩尔折射率: 101.2161 cm^3
• 极化性: 34.365417 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: 0.31
• LOG S: -3.13
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5