4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazine-2-carboxylic acid

• ChemBase编号: 386141
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc(c(cc1C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN2CCNC(C2)C(=O)O)c(cc1C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-4-7-23(8-5-15)12-18-11-19(17(3)10-16(18)2)13-24-9-6-22-20(14-24)21(25)26/h10-11,15,20,22H,4-9,12-14H2,1-3H3,(H,25,26)
• InChIKey: DIXKBXXHNZPMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazine-2-carboxylic acid
• 别名: 4-{2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]benzyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Log P: 0.19709343
• 摩尔折射率: 106.5017 cm^3
• 极化性: 41.42707 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.1258279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6066637
• LogD (pH = 7.4): -1.0974371

Provided by Chembridge

• Log P: 3.07
• LOG S: -6.51
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2