4-(3-methylphenoxy)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 399864
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)CCn1cncn1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-14-3-2-4-15(11-14)26-18(17(24)25)6-9-21(10-7-18)16(23)5-8-22-13-19-12-20-22/h2-4,11-13H,5-10H2,1H3,(H,24,25)
• InChIKey: IMSVNDBTUNGWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6415384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93948215
• LogD (pH = 7.4): -2.396002
• Log P: 0.77310055
• 摩尔折射率: 105.6849 cm^3
• 极化性: 35.9265 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6