[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 562712
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(=O)N2CC(CC=C(C)C)(CO)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1C)CC)CC=C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-5-15-14(4)16(20-19-15)17(23)21-10-6-8-18(11-21,12-22)9-7-13(2)3/h7,22H,5-6,8-12H2,1-4H3,(H,19,20)
• InChIKey: TXXVFHYMRXWUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 11.709484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3683512
• LogD (pH = 7.4): 2.3684428
• Log P: 2.368465
• 摩尔折射率: 94.7423 cm^3
• 极化性: 35.252106 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.13
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5