1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 534242
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N7O/c27-18(26-7-1-3-17(14-26)13-24-8-6-20-16-24)15-23-9-11-25(12-10-23)19-21-4-2-5-22-19/h2,4-6,8,16-17H,1,3,7,9-15H2
• InChIKey: ATENPXNJXTYVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9910386
• LogD (pH = 7.4): 0.13083422
• Log P: 0.21932374
• 摩尔折射率: 104.9389 cm^3
• 极化性: 39.475643 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5