[1-(isoquinolin-5-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 685343
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc2c1ccnc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H28N2O2/c1-28-22-7-5-19(6-8-22)15-24(18-27)10-13-26(14-11-24)17-21-4-2-3-20-16-25-12-9-23(20)21/h2-9,12,16,27H,10-11,13-15,17-18H2,1H3
• InChIKey: DQIUODFKMMUMNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09508098
• LogD (pH = 7.4): 1.3725226
• Log P: 3.2638094
• 摩尔折射率: 112.9936 cm^3
• 极化性: 45.18231 Å^3
• 极化表面积: 45.59 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: 3.23
• LOG S: -3.24
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5