4-({3-[4-(piperidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine

• ChemBase编号: 560488
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(Cc2cc(c3ccc(CN4CCCCC4)cc3)ccc2)CCOCC1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(cc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H30N2O/c1-2-11-24(12-3-1)18-20-7-9-22(10-8-20)23-6-4-5-21(17-23)19-25-13-15-26-16-14-25/h4-10,17H,1-3,11-16,18-19H2
• InChIKey: ZNFGVGFOCJVQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(piperidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[4-(piperidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine
• 别名: 4-{[4'-(piperidin-1-ylmethyl)biphenyl-3-yl]methyl}morpholine

理论计算性质

JChem

• 摩尔折射率: 109.4961 cm^3
• 极化性: 43.93586 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.96449697
• LogD (pH = 7.4): 1.8318889
• Log P: 4.1351304

Provided by Chembridge

• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.71