4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(oxan-4-ylmethyl)benzamide

• ChemBase编号: 492041
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCC2CCOCC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C22H32N2O5/c1-27-13-10-21(25)24-11-6-20(7-12-24)29-19-4-2-18(3-5-19)22(26)23-16-17-8-14-28-15-9-17/h2-5,17,20H,6-16H2,1H3,(H,23,26)
• InChIKey: OYFBAKVOALVUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(oxan-4-ylmethyl)benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.060479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62826896
• LogD (pH = 7.4): 0.6282694
• Log P: 0.62826943
• 摩尔折射率: 110.6649 cm^3
• 极化性: 42.626637 Å^3
• 极化表面积: 77.1 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: 0.5
• LOG S: -3.72
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7