N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 848681
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-22(16-21(17-24)9-13-26-14-10-21)20(25)19-7-5-18(6-8-19)15-23-11-3-2-4-12-23/h5-8,24H,2-4,9-17H2,1H3
• InChIKey: FBYCOUBTBGLMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5904043
• LogD (pH = 7.4): 0.027750405
• Log P: 1.5820177
• 摩尔折射率: 105.0808 cm^3
• 极化性: 40.316856 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6