4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}-N-[(2-fluorophenyl)methyl]benzamide

• ChemBase编号: 550058
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(NCC2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1COc2c(O1)cccc2)NCc1ccccc1F
• InChI: InChI=1S/C28H30FN3O3/c29-25-6-2-1-5-21(25)17-31-28(33)20-9-11-23(12-10-20)32-15-13-22(14-16-32)30-18-24-19-34-26-7-3-4-8-27(26)35-24/h1-12,22,24,30H,13-19H2,(H,31,33)
• InChIKey: MWRFFIATISKGOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89976764
• LogD (pH = 7.4): 2.133203
• Log P: 4.0411596
• 摩尔折射率: 134.1637 cm^3
• 极化性: 51.13462 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 4.68
• LOG S: -6.71
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7