1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 851334
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nccc1C)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C19H25N3O3/c1-15-7-11-20-22(15)14-10-19(23)21-12-8-18(9-13-21)25-17-5-3-16(24-2)4-6-17/h3-7,11,18H,8-10,12-14H2,1-2H3
• InChIKey: ZTRIEIHBVNMFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(4-methoxyphenoxy)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4502282
• LogD (pH = 7.4): 1.4506079
• Log P: 1.4506127
• 摩尔折射率: 106.9581 cm^3
• 极化性: 36.90586 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6