3-[2-(3-methoxyphenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase编号: 372777
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(c[nH]c1C)CN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H27N3O/c1-15-20-12-18(21-15)14-22-10-4-6-17(13-22)9-8-16-5-3-7-19(11-16)23-2/h3,5,7,11-12,17H,4,6,8-10,13-14H2,1-2H3,(H,20,21)
• InChIKey: BPBUTLFAKZAVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.442615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4875333
• LogD (pH = 7.4): 2.1385462
• Log P: 3.0813181
• 摩尔折射率: 93.8478 cm^3
• 极化性: 36.480762 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.83
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5