1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 679077
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1c(OC2CCN(Cc3nc(c[nH]3)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-17-15-23-21(24-17)16-25-13-9-18(10-14-25)28-20-8-4-3-7-19(20)22(27)26-11-5-2-6-12-26/h3-4,7-8,15,18H,2,5-6,9-14,16H2,1H3,(H,23,24)
• InChIKey: RSJIHYDJWYCOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56025857
• LogD (pH = 7.4): 1.7128292
• Log P: 1.801279
• 摩尔折射率: 110.472 cm^3
• 极化性: 42.335747 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.19
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5