4-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 732669
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)C)C)CC2)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H32N2O/c1-16-4-5-19(14-17(16)2)15-21-8-6-20(7-9-21)18(3)22-10-12-23-13-11-22/h4-5,14,18,20H,6-13,15H2,1-3H3
• InChIKey: GVVRHUCJUXVFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-{1-[1-(3,4-dimethylbenzyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1788106
• LogD (pH = 7.4): 0.99330246
• Log P: 3.6269667
• 摩尔折射率: 98.4455 cm^3
• 极化性: 38.27527 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.27
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4