3-(3-methylpiperidin-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 459565
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(CC1)c1cnccc1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C18H28N4O/c1-16-4-3-8-20(15-16)9-6-18(23)22-12-10-21(11-13-22)17-5-2-7-19-14-17/h2,5,7,14,16H,3-4,6,8-13,15H2,1H3
• InChIKey: XGRMHJJSYWAYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylpiperidin-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-methylpiperidin-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3-methyl-1-piperidinyl)propanoyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4161344
• LogD (pH = 7.4): -0.9348481
• Log P: 1.2814814
• 摩尔折射率: 93.393 cm^3
• 极化性: 35.786507 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.53
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4