3-hydroxy-3-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 350316
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1c2c(cncc2)ccc1)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H27N3O3/c1-22(14-17-6-3-5-16-13-21-9-7-18(16)17)15-20(25)8-4-10-23(19(20)24)11-12-26-2/h3,5-7,9,13,25H,4,8,10-12,14-15H2,1-2H3
• InChIKey: GWFLRENAOQOKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4461155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5988865
• LogD (pH = 7.4): -1.0212724
• Log P: 0.7614739
• 摩尔折射率: 101.181 cm^3
• 极化性: 40.50993 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.52
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7