3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 562429
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H29N3O2/c1-13-16(14(2)19-18-13)8-9-17(21)20-10-4-6-15(12-20)7-5-11-22-3/h15H,4-12H2,1-3H3,(H,18,19)
• InChIKey: FTEDHZNDFWVCFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6385851
• LogD (pH = 7.4): 1.6419686
• Log P: 1.642012
• 摩尔折射率: 89.5063 cm^3
• 极化性: 33.9321 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7