N-(3-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)-2-methoxybenzamide

• ChemBase编号: 550505
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NC3CC(OCC3)(C)C)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H35N3O3/c1-26(2)18-21(13-16-32-26)27-19-11-14-29(15-12-19)22-8-6-7-20(17-22)28-25(30)23-9-4-5-10-24(23)31-3/h4-10,17,19,21,27H,11-16,18H2,1-3H3,(H,28,30)
• InChIKey: SYPIFEJOCFXHAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08012019
• LogD (pH = 7.4): 0.44770578
• Log P: 3.3175993
• 摩尔折射率: 130.1722 cm^3
• 极化性: 49.4569 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -5.45
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5