N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 413659
• 分子式: C28H29F2N3O3
• 平均质量: 493.5449664
• 单一同位素质量: 493.21769824
• SMILES: c1(c(c(ccc1F)C)F)CNC1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1c(F)ccc(c1F)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29F2N3O3/c1-18-2-8-24(29)23(27(18)30)16-31-21-10-12-33(13-11-21)22-6-4-20(5-7-22)28(34)32-15-19-3-9-25-26(14-19)36-17-35-25/h2-9,14,21,31H,10-13,15-17H2,1H3,(H,32,34)
• InChIKey: ORUCHFVGPKDTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2,6-difluoro-3-methylbenzyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.680733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9340731
• LogD (pH = 7.4): 3.633996
• Log P: 4.670369
• 摩尔折射率: 135.0842 cm^3
• 极化性: 50.7388 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: 4.92
• LOG S: -6.59
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7