4-{2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 505326
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C21H29N3O2/c1-3-13-24-16(2)20(15-22-24)21(26)23-14-5-4-6-18(23)10-7-17-8-11-19(25)12-9-17/h8-9,11-12,15,18,25H,3-7,10,13-14H2,1-2H3
• InChIKey: WZLUHTGFWVTRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8421743
• LogD (pH = 7.4): 3.8388877
• Log P: 3.8422608
• 摩尔折射率: 116.0172 cm^3
• 极化性: 39.540115 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.1
• LOG S: -3.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6