4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-phenylmorpholine

• ChemBase编号: 737390
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CC(OCC1)c1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-26-22-10-9-19(15-21(22)17-24-11-5-6-12-24)16-25-13-14-27-23(18-25)20-7-3-2-4-8-20/h2-4,7-10,15,23H,5-6,11-14,16-18H2,1H3
• InChIKey: BSVJDTKIUZLZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-phenylmorpholine
• IUPAC传统名: 4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-phenylmorpholine
• 别名: 4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-2-phenylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48119274
• LogD (pH = 7.4): 2.357261
• Log P: 3.6699052
• 摩尔折射率: 110.5049 cm^3
• 极化性: 43.159767 Å^3
• 极化表面积: 24.94 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: 3.06
• LOG S: -3.48
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6