2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 490827
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c1(C(=O)N(CC2OCCCC2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CC1CCCCO1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N2O5/c1-16(25)24-11-9-17(10-12-24)29-21-8-7-18(27-3)14-20(21)22(26)23(2)15-19-6-4-5-13-28-19/h7-8,14,17,19H,4-6,9-13,15H2,1-3H3
• InChIKey: KHSXOFLSLMUXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(oxan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(oxan-2-ylmethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0727538
• LogD (pH = 7.4): 1.0727539
• Log P: 1.0727539
• 摩尔折射率: 110.4342 cm^3
• 极化性: 42.61252 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.18
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5