{1-[(3-methylquinoxalin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 862137
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2ccccc2nc1C)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-19-23(26-22-11-6-5-10-21(22)25-19)16-27-15-7-13-24(17-27,18-28)14-12-20-8-3-2-4-9-20/h2-6,8-11,28H,7,12-18H2,1H3
• InChIKey: CZEWECHOFUFVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-methylquinoxalin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-methylquinoxalin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-[(3-methyl-2-quinoxalinyl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4364288
• LogD (pH = 7.4): 3.1831973
• Log P: 3.7888272
• 摩尔折射率: 112.1458 cm^3
• 极化性: 45.399593 Å^3
• 极化表面积: 49.25 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: 3.76
• LOG S: -4.25
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6