4-({2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine

• ChemBase编号: 539567
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: c1(c(c2ccc(CN3CCCC3)cc2)cccc1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1ccccc1c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C22H28N2O/c1-2-6-22(21(5-1)18-24-13-15-25-16-14-24)20-9-7-19(8-10-20)17-23-11-3-4-12-23/h1-2,5-10H,3-4,11-18H2
• InChIKey: XOTVKMCIQFOIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine
• 别名: 4-{[4'-(pyrrolidin-1-ylmethyl)biphenyl-2-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6904978
• LogD (pH = 7.4): 1.1332552
• Log P: 3.6905618
• 摩尔折射率: 104.8951 cm^3
• 极化性: 42.089653 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.13
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5