N-(1,4-dioxan-2-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 529312
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(NCC1OCCOC1)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCC1COCCO1
• InChI: InChI=1S/C25H32N2O4/c28-25(26-18-24-19-29-16-17-30-24)21-6-8-22(9-7-21)31-23-11-14-27(15-12-23)13-10-20-4-2-1-3-5-20/h1-9,23-24H,10-19H2,(H,26,28)
• InChIKey: LJLZMHPBCZPRBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38992643
• LogD (pH = 7.4): 1.2697355
• Log P: 2.7241225
• 摩尔折射率: 121.1032 cm^3
• 极化性: 46.90455 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 2.77
• LOG S: -4.41
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8