2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-methoxypyrazine

• ChemBase编号: 731385
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(c2c(nccn2)OC)CCC1
• Canonical SMILES: COc1nccnc1N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H25N5O/c1-24-18-17(19-7-8-21-18)22-10-3-6-15(13-22)16-20-9-11-23(16)12-14-4-2-5-14/h7-9,11,14-15H,2-6,10,12-13H2,1H3
• InChIKey: QJKBYYCGWXQLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-methoxypyrazine
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-methoxypyrazine
• 别名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-methoxypyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6283498
• LogD (pH = 7.4): 2.4446707
• Log P: 2.556215
• 摩尔折射率: 93.7404 cm^3
• 极化性: 35.412235 Å^3
• 极化表面积: 56.07 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: 3.03
• LOG S: -4.17
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5