1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 772926
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2nccnc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cc1cnccn1
• InChI: InChI=1S/C18H23N5O/c24-17(11-16-12-19-5-6-20-16)22-8-3-15(4-9-22)18-21-7-10-23(18)13-14-1-2-14/h5-7,10,12,14-15H,1-4,8-9,11,13H2
• InChIKey: IFDXGRVPYSPLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrazin-2-yl)ethanone
• 别名: 2-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19989625
• LogD (pH = 7.4): 0.44994178
• Log P: 0.4804593
• 摩尔折射率: 90.3258 cm^3
• 极化性: 34.874905 Å^3
• 极化表面积: 63.91 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: -0.02
• LOG S: -2.87
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5