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

• ChemBase编号: 718136
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(CCC1)CCCOC)C)C
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H29N3O2/c1-13-14(2)18-19-16(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: VMPLDTSFTFALBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.89774
• LogD (pH = 7.4): 1.8979762
• Log P: 1.8979791
• 摩尔折射率: 89.5322 cm^3
• 极化性: 33.935066 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