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

• ChemBase编号: 408422
• 分子式: C27H27F2N3O3
• 平均质量: 479.5183864
• 单一同位素质量: 479.20204818
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2c(c(F)ccc2)F)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1F)F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27F2N3O3/c28-23-3-1-2-20(26(23)29)16-30-21-10-12-32(13-11-21)22-7-5-19(6-8-22)27(33)31-15-18-4-9-24-25(14-18)35-17-34-24/h1-9,14,21,30H,10-13,15-17H2,(H,31,33)
• InChIKey: GHSVOSCFUCXRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2,3-difluorobenzyl)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): 1.1978606
• LogD (pH = 7.4): 2.7675362
• Log P: 4.1569476
• 摩尔折射率: 130.043 cm^3
• 极化性: 48.975555 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: 4.35
• LOG S: -7.05
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7