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

• ChemBase编号: 746470
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCn2nc(cc2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C19H25N3O2/c1-15-9-12-21(20-15)13-10-19(23)22-11-4-3-8-18(22)16-6-5-7-17(14-16)24-2/h5-7,9,12,14,18H,3-4,8,10-11,13H2,1-2H3
• InChIKey: CISSMOQWASCYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3637416
• LogD (pH = 7.4): 2.364803
• Log P: 2.3648167
• 摩尔折射率: 104.8405 cm^3
• 极化性: 36.21635 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: 2.93
• LOG S: -4.09
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5