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

• ChemBase编号: 416812
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cn1ccc(n1)C)CC1CC1
• InChI: InChI=1S/C16H25N3O2/c1-13-5-8-19(17-13)10-15(21)18-7-2-6-16(11-18,12-20)9-14-3-4-14/h5,8,14,20H,2-4,6-7,9-12H2,1H3
• InChIKey: SOKGNODIVFLZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67498237
• LogD (pH = 7.4): 0.6758569
• Log P: 0.67586803
• 摩尔折射率: 91.9879 cm^3
• 极化性: 31.377085 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.5
• LOG S: -2.61
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5