3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 377257
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29FN2O3/c25-21-6-2-1-5-20(21)15-26-24(28)10-8-18-4-3-11-27(16-18)17-19-7-9-22-23(14-19)30-13-12-29-22/h1-2,5-7,9,14,18H,3-4,8,10-13,15-17H2,(H,26,28)
• InChIKey: PONQJXXFDOLPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.923266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70500684
• LogD (pH = 7.4): 2.4701047
• Log P: 3.495918
• 摩尔折射率: 114.587 cm^3
• 极化性: 44.301422 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.41
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7