[1-(5-methylpyrazine-2-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase编号: 849007
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cnc(cn1)C)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-16-12-22-18(13-21-16)19(25)23-11-5-9-20(14-23,15-24)10-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,24H,5,8-11,14-15H2,1H3
• InChIKey: NPTFRVDAIZWFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methylpyrazine-2-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-methylpyrazine-2-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• 别名: [1-[(5-methyl-2-pyrazinyl)carbonyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6886224
• LogD (pH = 7.4): 1.6886238
• Log P: 1.6886238
• 摩尔折射率: 96.9189 cm^3
• 极化性: 37.282185 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.44
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5