2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)pyrazine

• ChemBase编号: 863670
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(N2CC(c3n(ccn3)CCOC)CCC2)c(N2CCCC2)nccn1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nccnc1N1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-26-14-13-24-12-8-22-17(24)16-5-4-11-25(15-16)19-18(20-6-7-21-19)23-9-2-3-10-23/h6-8,12,16H,2-5,9-11,13-15H2,1H3
• InChIKey: GMZDDUFKEQZSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)pyrazine
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)pyrazine
• 别名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-(1-pyrrolidinyl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0313166
• LogD (pH = 7.4): 1.847228
• Log P: 1.9556061
• 摩尔折射率: 103.7473 cm^3
• 极化性: 38.406944 Å^3
• 极化表面积: 59.31 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6