3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 400040
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C23H32N6O/c1-18-16-19(2)26-23(25-18)29-11-5-6-20(17-29)8-9-22(30)28-14-12-27(13-15-28)21-7-3-4-10-24-21/h3-4,7,10,16,20H,5-6,8-9,11-15,17H2,1-2H3
• InChIKey: HQHRQFCHYPIZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-2-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6549276
• LogD (pH = 7.4): 2.595345
• Log P: 2.6389747
• 摩尔折射率: 120.0817 cm^3
• 极化性: 44.892353 Å^3
• 极化表面积: 65.46 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: 1.79
• LOG S: -6.09
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5