2-(1-methyl-1H-pyrrol-3-yl)-1-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 467879
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-22-9-4-16(13-22)12-19(26)24-10-5-18(6-11-24)25-15-17(20-21-25)14-23-7-2-3-8-23/h4,9,13,15,18H,2-3,5-8,10-12,14H2,1H3
• InChIKey: ZLDKXMQIJQRMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-1-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-1-{4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9320761
• LogD (pH = 7.4): 0.59828746
• Log P: 0.8404966
• 摩尔折射率: 112.9796 cm^3
• 极化性: 38.697372 Å^3
• 极化表面积: 59.19 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: 1.41
• LOG S: -3.0
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5