N-ethyl-N-(oxan-4-ylmethyl)-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 472674
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N(CC1CCOCC1)CC)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CC1CCCNC1)CC1CCOCC1
• InChI: InChI=1S/C21H32N2O2/c1-2-23(16-18-9-12-25-13-10-18)21(24)20-7-5-17(6-8-20)14-19-4-3-11-22-15-19/h5-8,18-19,22H,2-4,9-16H2,1H3
• InChIKey: ICZOCQQOYAYPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-4-(piperidin-3-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-4-(piperidin-3-ylmethyl)benzamide
• 别名: N-ethyl-4-(3-piperidinylmethyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5494946
• LogD (pH = 7.4): 0.01600306
• Log P: 2.6774204
• 摩尔折射率: 102.9169 cm^3
• 极化性: 39.627098 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6