N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 828579
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3c(c(OC)ccc3)OC)CC2)cc1
• Canonical SMILES: COc1cccc(c1OC)CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C29H35N3O3/c1-20-8-13-26(21(2)18-20)29(33)31-24-9-11-25(12-10-24)32-16-14-23(15-17-32)30-19-22-6-5-7-27(34-3)28(22)35-4/h5-13,18,23,30H,14-17,19H2,1-4H3,(H,31,33)
• InChIKey: QYZPDZIKZPIIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-(4-{4-[(2,3-dimethoxybenzyl)amino]-1-piperidinyl}phenyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1856482
• LogD (pH = 7.4): 3.6237173
• Log P: 5.252906
• 摩尔折射率: 143.7979 cm^3
• 极化性: 54.09067 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.51
• LOG S: -6.25
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6