[1-(isoquinolin-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 338746
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H28N2O2/c1-28-22-8-2-5-19(13-22)14-24(18-27)10-4-12-26(17-24)16-21-7-3-6-20-15-25-11-9-23(20)21/h2-3,5-9,11,13,15,27H,4,10,12,14,16-18H2,1H3
• InChIKey: HOBRDOPYGVKRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(isoquinolin-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(isoquinolin-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(5-isoquinolinylmethyl)-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.060311705
• LogD (pH = 7.4): 1.5267051
• Log P: 3.4197168
• 摩尔折射率: 112.8396 cm^3
• 极化性: 45.182907 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: -3.25
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5