(5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase编号: 694936
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(C(N3CCN(CC3)C)C)CC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(25-11-9-24(2)10-12-25)16-5-7-26(8-6-16)21(28)17-3-4-18-19(13-17)23-20(14-27)22-18/h3-4,13,15-16,27H,5-12,14H2,1-2H3,(H,22,23)
• InChIKey: IULVGQSQOPFXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC传统名: (5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• 别名: [5-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-1H-benzimidazol-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.712037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7317376
• LogD (pH = 7.4): -1.3061347
• Log P: 0.46149823
• 摩尔折射率: 110.7212 cm^3
• 极化性: 43.63256 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.61
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4