N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 517541
• 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(CC2CNCCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)CC1CCCNC1)C
• InChI: InChI=1S/C21H32N2O3/c1-23(15-21(16-24)8-11-26-12-9-21)20(25)19-6-4-17(5-7-19)13-18-3-2-10-22-14-18/h4-7,18,22,24H,2-3,8-16H2,1H3
• InChIKey: IMRZHZCJFSVXBO-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-3-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-(piperidin-3-ylmethyl)benzamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-4-(3-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.062596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8090757
• LogD (pH = 7.4): -1.2436355
• Log P: 1.417842
• 摩尔折射率: 104.3411 cm^3
• 极化性: 40.24344 Å^3
• 极化表面积: 61.8 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: 0.73
• LOG S: -2.45
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6