N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 347840
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)OCCO2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H31FN2O4/c1-30-13-12-28(25(29)20-6-7-23-24(16-20)32-15-14-31-23)17-19-8-10-27(11-9-19)18-21-4-2-3-5-22(21)26/h2-7,16,19H,8-15,17-18H2,1H3
• InChIKey: FMAXWAKERHQGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60222137
• LogD (pH = 7.4): 2.3688061
• Log P: 3.0919771
• 摩尔折射率: 122.0288 cm^3
• 极化性: 46.636402 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.34
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7