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

• ChemBase编号: 468630
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCc2cn(nc2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-21-14-15(13-20-21)9-10-19(23)22-11-4-3-8-18(22)16-6-5-7-17(12-16)24-2/h5-7,12-14,18H,3-4,8-11H2,1-2H3
• InChIKey: QUXFRGITFOMSKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.600664
• LogD (pH = 7.4): 2.6007662
• Log P: 2.6007674
• 摩尔折射率: 105.3736 cm^3
• 极化性: 36.21455 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5