N-ethyl-4-formyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 417244
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1ccc(C=O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C=O)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O2/c1-3-24(22(27)20-6-4-19(17-26)5-7-20)16-18-8-14-25(15-9-18)21-10-12-23(2)13-11-21/h4-7,17-18,21H,3,8-16H2,1-2H3
• InChIKey: HBLVBSHDNCQSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-formyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-ethyl-4-formyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: N-ethyl-4-formyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2300048
• LogD (pH = 7.4): -0.9035647
• Log P: 1.8547616
• 摩尔折射率: 111.9826 cm^3
• 极化性: 42.43306 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.18
• LOG S: -1.39
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5