[(2,2-dimethyloxan-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 664827
• 分子式: C24H39FN2O2
• 平均质量: 406.5770632
• 单一同位素质量: 406.29955672
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC2CC(OCC2)(C)C)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCOC(C1)(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H39FN2O2/c1-24(2)16-21(10-14-29-24)18-27(13-15-28-3)17-20-8-11-26(12-9-20)19-22-6-4-5-7-23(22)25/h4-7,20-21H,8-19H2,1-3H3
• InChIKey: VJQZHEIIYVPINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5839012
• LogD (pH = 7.4): -0.35460818
• Log P: 3.6167145
• 摩尔折射率: 118.4802 cm^3
• 极化性: 46.102333 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.53
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8