ethyl 4-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 757407
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1(c(CN2CC(N3CCN(C(=O)OCC)CC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-22(28)26-14-12-25(13-15-26)20-7-4-10-24(17-20)18-21-8-5-11-27(21)19-6-3-9-23-16-19/h3,5-6,8-9,11,16,20H,2,4,7,10,12-15,17-18H2,1H3
• InChIKey: BSJYSYVMERBMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0751702
• LogD (pH = 7.4): 0.75748295
• Log P: 2.112812
• 摩尔折射率: 123.9975 cm^3
• 极化性: 44.848515 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.85
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4