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

• ChemBase编号: 412366
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCN(C(=O)CCC3CN(CCC3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H31N5O/c1-15-13-16(2)21-19(20-15)24-11-9-23(10-12-24)18(25)7-6-17-5-4-8-22(3)14-17/h13,17H,4-12,14H2,1-3H3
• InChIKey: BRYDOQYCFISHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 4,6-dimethyl-2-{4-[3-(1-methyl-3-piperidinyl)propanoyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9840858
• LogD (pH = 7.4): -0.32514986
• Log P: 1.3710693
• 摩尔折射率: 101.4266 cm^3
• 极化性: 38.42365 Å^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.87