1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-methylpiperidine-4-carboxylic acid

• ChemBase编号: 740836
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1cn(cc1)CCCOc1cc(CN2CCC(C(=O)O)(CC2)C)ccc1
• Canonical SMILES: OC(=O)C1(C)CCN(CC1)Cc1cccc(c1)OCCCn1ccnc1
• InChI: InChI=1S/C20H27N3O3/c1-20(19(24)25)6-10-22(11-7-20)15-17-4-2-5-18(14-17)26-13-3-9-23-12-8-21-16-23/h2,4-5,8,12,14,16H,3,6-7,9-11,13,15H2,1H3,(H,24,25)
• InChIKey: CXSBYJWHYMPXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-methylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-({3-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-4-methylpiperidine-4-carboxylic acid
• 别名: 1-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}-4-methylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7279625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8845169
• LogD (pH = 7.4): -0.30332467
• Log P: -0.271862
• 摩尔折射率: 100.7527 cm^3
• 极化性: 38.897213 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.67
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8