N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 751767
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(C(=O)NCC2Oc3c(OC2)cccc3)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H26N2O4/c1-16-6-8-17(9-7-16)28-22(10-12-23-13-11-22)21(25)24-14-18-15-26-19-4-2-3-5-20(19)27-18/h2-9,18,23H,10-15H2,1H3,(H,24,25)
• InChIKey: QJPYMEZFNHJFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6967945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7169209
• LogD (pH = 7.4): 0.2938456
• Log P: 2.4702384
• 摩尔折射率: 105.2787 cm^3
• 极化性: 41.56991 Å^3
• 极化表面积: 68.82 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: 2.96
• LOG S: -4.51
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5