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

• ChemBase编号: 426119
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H27N3O2/c1-17-13-23-19(14-22-17)20(26)24-12-6-11-21(15-24,16-25)10-5-9-18-7-3-2-4-8-18/h2-4,7-8,13-14,25H,5-6,9-12,15-16H2,1H3
• InChIKey: MAAZRPACFUCRDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.133191
• LogD (pH = 7.4): 2.1331925
• Log P: 2.1331925
• 摩尔折射率: 101.5199 cm^3
• 极化性: 39.1233 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.51
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6