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

• ChemBase编号: 487927
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(cn(c(c1)CN1CCC(CN2CCN(CC2)C)CC1)C)C(=O)C
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C19H32N4O/c1-16(24)18-12-19(21(3)14-18)15-22-6-4-17(5-7-22)13-23-10-8-20(2)9-11-23/h12,14,17H,4-11,13,15H2,1-3H3
• InChIKey: MXCYIZSNUSGDLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.049754
• LogD (pH = 7.4): -1.1170249
• Log P: 1.0303779
• 摩尔折射率: 100.8557 cm^3
• 极化性: 38.762054 Å^3
• 极化表面积: 31.72 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: 0
• Log P: 0.13
• LOG S: -0.73
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5