2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 726015
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C(=O)CN2CC(CC3CC3)(CO)CCC2)CCN(CC1)C
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)N1CCN(CC1)C)CC1CC1
• InChI: InChI=1S/C17H31N3O2/c1-18-7-9-20(10-8-18)16(22)12-19-6-2-5-17(13-19,14-21)11-15-3-4-15/h15,21H,2-14H2,1H3
• InChIKey: GQQCPROLXJLGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4233756
• LogD (pH = 7.4): -0.54245234
• Log P: 0.18068105
• 摩尔折射率: 88.4732 cm^3
• 极化性: 34.735294 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.39
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5