{1-[(3-methylquinoxalin-2-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol

• ChemBase编号: 315089
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2ccccc2nc1C)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-19-23(26-22-10-6-5-9-21(22)25-19)17-27-15-13-24(18-28,14-16-27)12-11-20-7-3-2-4-8-20/h2-10,28H,11-18H2,1H3
• InChIKey: BPAJHIINGBVBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-methylquinoxalin-2-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(3-methylquinoxalin-2-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• 别名: [1-[(3-methyl-2-quinoxalinyl)methyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2933221
• LogD (pH = 7.4): 3.037633
• Log P: 3.6329198
• 摩尔折射率: 112.2998 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: -4.27
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6