2,4-dimethyl-N-[4-(4-{[2-(propan-2-yloxy)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 413770
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCOC(C)C)cc1
• Canonical SMILES: CC(OCCNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C25H35N3O2/c1-18(2)30-16-13-26-21-11-14-28(15-12-21)23-8-6-22(7-9-23)27-25(29)24-10-5-19(3)17-20(24)4/h5-10,17-18,21,26H,11-16H2,1-4H3,(H,27,29)
• InChIKey: HRCAVPZTWYKOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[2-(propan-2-yloxy)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: N-(4-{4-[(2-isopropoxyethyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• 别名: N-(4-{4-[(2-isopropoxyethyl)amino]-1-piperidinyl}phenyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.943509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3651791
• LogD (pH = 7.4): 2.2874546
• Log P: 4.570183
• 摩尔折射率: 126.4698 cm^3
• 极化性: 47.52331 Å^3
• 极化表面积: 53.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -6.0
• 极化表面积: 53.6 Å^2