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

• ChemBase编号: 463794
• 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(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C20H29N3O/c1-3-23-13-11-21-20(23)16-22-12-5-7-18(15-22)10-9-17-6-4-8-19(14-17)24-2/h4,6,8,11,13-14,18H,3,5,7,9-10,12,15-16H2,1-2H3
• InChIKey: XUTAUUPKVXRRQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2549193
• LogD (pH = 7.4): 2.910794
• Log P: 3.530432
• 摩尔折射率: 98.9016 cm^3
• 极化性: 38.322536 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