N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 344384
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccccc1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O3/c1-20-4-2-3-5-23(20)18-29-24-12-14-31(15-13-24)25-9-7-22(8-10-25)28(32)30-17-21-6-11-26-27(16-21)34-19-33-26/h2-11,16,24,29H,12-15,17-19H2,1H3,(H,30,32)
• InChIKey: PLOZLCWSAKOAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2-methylbenzyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.680734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1781342
• LogD (pH = 7.4): 2.033355
• Log P: 4.3849654
• 摩尔折射率: 134.6514 cm^3
• 极化性: 51.4017 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: 4.58
• LOG S: -6.02
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7