2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 602326
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2ncccn2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H23N3O/c1-22-17-7-2-5-15(13-17)8-9-16-6-3-12-21(14-16)18-19-10-4-11-20-18/h2,4-5,7,10-11,13,16H,3,6,8-9,12,14H2,1H3
• InChIKey: OEMLQKGUGBKCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 2-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9149358
• LogD (pH = 7.4): 3.917146
• Log P: 3.9171743
• 摩尔折射率: 89.4707 cm^3
• 极化性: 33.879 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.85
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4