N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 575021
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(NC3CC(OCC3)(C)C)CC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H33N3O4/c1-26(2)16-21(11-14-33-26)27-20-9-12-29(13-10-20)22-6-4-19(5-7-22)28-25(30)18-3-8-23-24(15-18)32-17-31-23/h3-8,15,20-21,27H,9-14,16-17H2,1-2H3,(H,28,30)
• InChIKey: ZWFRWSCNFIQITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-1-piperidinyl}phenyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.64642
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14177534
• LogD (pH = 7.4): 0.22857825
• Log P: 3.0985038
• 摩尔折射率: 129.4759 cm^3
• 极化性: 49.398735 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -5.03
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 5