[1-(3-methoxypyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase编号: 621946
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(N2CCC(CC2)(CCc2ccccc2)CO)c(nccn1)OC
• Canonical SMILES: OCC1(CCN(CC1)c1nccnc1OC)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-24-18-17(20-11-12-21-18)22-13-9-19(15-23,10-14-22)8-7-16-5-3-2-4-6-16/h2-6,11-12,23H,7-10,13-15H2,1H3
• InChIKey: LWWMVDBCNNAWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methoxypyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-methoxypyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-(3-methoxypyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8567376
• LogD (pH = 7.4): 2.8567905
• Log P: 2.856791
• 摩尔折射率: 95.5004 cm^3
• 极化性: 36.339832 Å^3
• 极化表面积: 58.48 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: 3.84
• LOG S: -4.87
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6