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

• ChemBase编号: 487865
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(n(ccn1)CC)CN1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C20H29N3O/c1-3-23-14-12-21-20(23)16-22-13-4-5-18(15-22)7-6-17-8-10-19(24-2)11-9-17/h8-12,14,18H,3-7,13,15-16H2,1-2H3
• InChIKey: VDAGUOTXSRDZCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2328182
• LogD (pH = 7.4): 2.8927293
• Log P: 3.530432
• 摩尔折射率: 98.9016 cm^3
• 极化性: 38.32187 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.93
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5