1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 326244
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H25N3O2/c1-24-18-7-4-5-16(13-18)14-19(23)22-10-3-2-6-17(22)8-11-21-12-9-20-15-21/h4-5,7,9,12-13,15,17H,2-3,6,8,10-11,14H2,1H3
• InChIKey: NCLNHRAXMIQNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}-2-(3-methoxyphenyl)ethanone
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[(3-methoxyphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4379249
• LogD (pH = 7.4): 1.9020973
• Log P: 1.9707522
• 摩尔折射率: 94.0625 cm^3
• 极化性: 36.30394 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.18
• LOG S: -3.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6