2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-methoxypyrazine

• ChemBase编号: 523058
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c(ncc1)C1CCN(c2c(nccn2)OC)CC1)CC1CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H23N5O/c1-23-17-16(18-6-7-20-17)21-9-4-14(5-10-21)15-19-8-11-22(15)12-13-2-3-13/h6-8,11,13-14H,2-5,9-10,12H2,1H3
• InChIKey: QIFJBTVVLKZGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-methoxypyrazine
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-methoxypyrazine
• 别名: 2-{4-[1-(cyclopropylmethyl)-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): 1.0010027
• LogD (pH = 7.4): 1.818775
• Log P: 1.9557388
• 摩尔折射率: 89.2934 cm^3
• 极化性: 33.574146 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: 2.44
• LOG S: -3.57
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5