1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 757483
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: n1(ncc(c1)C)CC(=O)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C16H27N3O3/c1-14-9-17-19(10-14)11-15(21)18-7-3-5-16(12-18,13-20)6-4-8-22-2/h9-10,20H,3-8,11-13H2,1-2H3
• InChIKey: VBWMGLXCFOCHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: {3-(3-methoxypropyl)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44097117
• LogD (pH = 7.4): 0.44107264
• Log P: 0.44107395
• 摩尔折射率: 96.3711 cm^3
• 极化性: 32.814957 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.02
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7