2-methyl-5-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 359784
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H29N3O2/c1-15-5-6-17(12-18(15)23)19(24)22-7-3-4-16(14-22)13-21-10-8-20(2)9-11-21/h5-6,12,16,23H,3-4,7-11,13-14H2,1-2H3
• InChIKey: MNVRLKQLEJITHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-5-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-5-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 9.319097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.16895
• LogD (pH = 7.4): 0.5315944
• Log P: 1.4725441
• 摩尔折射率: 98.1723 cm^3
• 极化性: 37.38106 Å^3
• 极化表面积: 47.02 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: 0.44
• LOG S: -1.41
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3