1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 604548
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(N=C(CC1)C)CC(=O)N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)CN1CCC(=N1)C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-14-4-3-5-16(12-14)26-19(18(24)25)7-10-21(11-8-19)17(23)13-22-9-6-15(2)20-22/h3-5,12H,6-11,13H2,1-2H3,(H,24,25)
• InChIKey: KDEFFPHJNSWZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8025687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9036164
• LogD (pH = 7.4): -2.3967454
• Log P: 0.38089857
• 摩尔折射率: 96.3356 cm^3
• 极化性: 37.3185 Å^3
• 极化表面积: 82.44 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.42
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5