1-[3-(1H-imidazol-1-yl)propanoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 505506
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)CCn2cncc2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)CCn1cncc1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-15-3-2-4-16(13-15)26-19(18(24)25)6-10-22(11-7-19)17(23)5-9-21-12-8-20-14-21/h2-4,8,12-14H,5-7,9-11H2,1H3,(H,24,25)
• InChIKey: NTXYFCVIKDGHMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7276409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47144067
• LogD (pH = 7.4): -0.2166995
• Log P: 0.49622148
• 摩尔折射率: 95.4589 cm^3
• 极化性: 36.781036 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6