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

• ChemBase编号: 514180
• 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)c1ncccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-22(28)26-15-13-25(14-16-26)19-7-5-11-24(17-19)18-20-8-6-12-27(20)21-9-3-4-10-23-21/h3-4,6,8-10,12,19H,2,5,7,11,13-18H2,1H3
• InChIKey: MSFKMTNSYCAMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[1-(2-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): -0.34882975
• LogD (pH = 7.4): 1.37818
• Log P: 2.7072694
• 摩尔折射率: 124.311 cm^3
• 极化性: 44.172993 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: -3.11
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4