6-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 375056
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c(nc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O2/c1-17-6-3-4-8-21(17)26-14-12-25(13-15-26)19-7-5-11-27(16-19)23(29)20-10-9-18(2)24-22(20)28/h3-4,6,8-10,19H,5,7,11-16H2,1-2H3,(H,24,28)
• InChIKey: FYTLWLQYMOOOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 6-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 6-methyl-3-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.181969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9473671
• LogD (pH = 7.4): 3.549857
• Log P: 3.8616984
• 摩尔折射率: 116.4789 cm^3
• 极化性: 43.780495 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.96
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3