N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase编号: 362417
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NCC2OCCOC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1OCCOC1)COc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c28-24(18-31-22-4-2-1-3-5-22)26-20-6-8-21(9-7-20)27-12-10-19(11-13-27)25-16-23-17-29-14-15-30-23/h1-9,19,23,25H,10-18H2,(H,26,28)
• InChIKey: HHLBYXRBGPNJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• IUPAC传统名: N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• 别名: N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]-1-piperidinyl}phenyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9302409
• LogD (pH = 7.4): 0.0018194652
• Log P: 2.273953
• 摩尔折射率: 121.2563 cm^3
• 极化性: 46.48838 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -4.11
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8