1-(5-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 324688
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(cn(c(c1)CN1CC(N(CC1)C)CO)C)C(=O)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C14H23N3O2/c1-11(19)12-6-13(16(3)7-12)8-17-5-4-15(2)14(9-17)10-18/h6-7,14,18H,4-5,8-10H2,1-3H3
• InChIKey: TZOCNCKIAODLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.011904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8446465
• LogD (pH = 7.4): -0.3228546
• Log P: -0.08736396
• 摩尔折射率: 76.5491 cm^3
• 极化性: 29.367573 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: 0.43
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4