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

• ChemBase编号: 519100
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H32N4O2/c1-20-6-4-8-22(18-20)25(31)29-13-5-7-21(19-29)10-11-24(30)28-16-14-27(15-17-28)23-9-2-3-12-26-23/h2-4,6,8-9,12,18,21H,5,7,10-11,13-17,19H2,1H3
• InChIKey: ANCKSIPQZZGQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(3-methylbenzoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -5.0
• 极化表面积: 56.75 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.45729
• LogD (pH = 7.4): 3.2823923
• Log P: 3.3243287
• 摩尔折射率: 123.7728 cm^3
• 极化性: 46.609253 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5