1-(1H-imidazol-2-ylmethyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase编号: 822128
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c([nH]cc1)CN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N3O/c1-22-17-6-2-4-15(12-17)7-8-16-5-3-11-21(13-16)14-18-19-9-10-20-18/h2,4,6,9-10,12,16H,3,5,7-8,11,13-14H2,1H3,(H,19,20)
• InChIKey: UJATVKKRWIQFRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8754254
• LogD (pH = 7.4): 2.452461
• Log P: 2.949948
• 摩尔折射率: 89.2563 cm^3
• 极化性: 34.716038 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: 3.38
• LOG S: -3.19
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5