5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanamide

• ChemBase编号: 691805
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCCC(=O)N)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: NC(=O)CCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H32N4O2/c1-17-6-2-3-8-19(17)24-14-12-23(13-15-24)18-7-5-11-25(16-18)21(27)10-4-9-20(22)26/h2-3,6,8,18H,4-5,7,9-16H2,1H3,(H2,22,26)
• InChIKey: WJRKDRKXHINWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanamide
• IUPAC传统名: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanamide
• 别名: 5-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 16.23089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58114517
• LogD (pH = 7.4): 1.1286304
• Log P: 1.6154228
• 摩尔折射率: 108.3959 cm^3
• 极化性: 41.500927 Å^3
• 极化表面积: 69.88 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: 1
• Log P: 1.21
• LOG S: -2.95
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6