[1-(isoquinolin-5-ylmethyl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase编号: 448167
• 分子式: C24H28N2O
• 平均质量: 360.49192
• 单一同位素质量: 360.22016353
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc2c1ccnc2)CCc1ccccc1
• InChI: InChI=1S/C24H28N2O/c27-19-24(11-9-20-5-2-1-3-6-20)12-15-26(16-13-24)18-22-8-4-7-21-17-25-14-10-23(21)22/h1-8,10,14,17,27H,9,11-13,15-16,18-19H2
• InChIKey: GFFQWIUVRYAENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(isoquinolin-5-ylmethyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(isoquinolin-5-ylmethyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-(5-isoquinolinylmethyl)-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50435966
• LogD (pH = 7.4): 1.9651438
• Log P: 3.8660493
• 摩尔折射率: 111.1314 cm^3
• 极化性: 44.55766 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.81
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6