(isoquinolin-5-ylmethyl)(methyl){[3-(morpholin-4-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 603558
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c2c(cncc2)ccc1)CN(Cc1cc(CN2CCOCC2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H27N3O/c1-25(18-22-7-3-6-21-15-24-9-8-23(21)22)16-19-4-2-5-20(14-19)17-26-10-12-27-13-11-26/h2-9,14-15H,10-13,16-18H2,1H3
• InChIKey: QFBNBJKCDCCQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[3-(morpholin-4-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[3-(morpholin-4-ylmethyl)phenyl]methyl}amine
• 别名: (5-isoquinolinylmethyl)methyl[3-(4-morpholinylmethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5213083
• LogD (pH = 7.4): 1.3857105
• Log P: 3.1338162
• 摩尔折射率: 111.1238 cm^3
• 极化性: 44.37523 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.54
• LOG S: -3.0
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6