1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 582250
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-6-2-4-17(14-20)7-8-18-5-3-13-24(16-18)21(25)10-9-19-15-22-11-12-23-19/h2,4,6,11-12,14-15,18H,3,5,7-10,13,16H2,1H3
• InChIKey: BQONUKGVIVASRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-(3-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2151477
• LogD (pH = 7.4): 2.2151523
• Log P: 2.2151525
• 摩尔折射率: 101.2184 cm^3
• 极化性: 39.463562 Å^3
• 极化表面积: 55.32 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: 2.01
• LOG S: -3.74
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6