3-(1-propylpiperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 447873
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2CN(CCC2)CCC)CCN(c2ncccc2)CC1
• Canonical SMILES: CCCN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H32N4O/c1-2-11-22-12-5-6-18(17-22)8-9-20(25)24-15-13-23(14-16-24)19-7-3-4-10-21-19/h3-4,7,10,18H,2,5-6,8-9,11-17H2,1H3
• InChIKey: YMDJABCRMGJWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-propylpiperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-propylpiperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-propylpiperidin-3-yl)propanoyl]-4-pyridin-2-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6736106
• LogD (pH = 7.4): 0.32649854
• Log P: 2.6091688
• 摩尔折射率: 103.0625 cm^3
• 极化性: 39.471893 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.68
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6