1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 549095
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(Oc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O3/c1-21-14-15(13-20-21)7-8-19(23)22-11-9-16(10-12-22)25-18-6-4-3-5-17(18)24-2/h3-6,13-14,16H,7-12H2,1-2H3
• InChIKey: ZQQKOKAYRWLYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-(2-methoxyphenoxy)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.618269
• LogD (pH = 7.4): 1.618371
• Log P: 1.6183723
• 摩尔折射率: 106.933 cm^3
• 极化性: 36.90519 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: 1.91
• LOG S: -3.33
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6