1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 521286
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCc2nccnc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1nccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-24(15-11-18-6-3-2-4-7-18)20-8-5-14-25(17-20)21(26)10-9-19-16-22-12-13-23-19/h2-4,6-7,12-13,16,20H,5,8-11,14-15,17H2,1H3
• InChIKey: APVWWOHIBYIQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: N-methyl-N-(2-phenylethyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5568548
• LogD (pH = 7.4): 0.047553357
• Log P: 1.6318867
• 摩尔折射率: 103.4425 cm^3
• 极化性: 40.32094 Å^3
• 极化表面积: 49.33 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: 1.79
• LOG S: -2.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7