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

• ChemBase编号: 350222
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC(CN(C)C)(C)C)CC2)cc1
• Canonical SMILES: CN(CC(CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)(C)C)C
• InChI: InChI=1S/C27H40N4O/c1-20-7-12-25(21(2)17-20)26(32)29-23-8-10-24(11-9-23)31-15-13-22(14-16-31)28-18-27(3,4)19-30(5)6/h7-12,17,22,28H,13-16,18-19H2,1-6H3,(H,29,32)
• InChIKey: CGFLOUSWFLMKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8977018
• LogD (pH = 7.4): 1.1927675
• Log P: 4.894055
• 摩尔折射率: 137.9027 cm^3
• 极化性: 52.067867 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -4.98
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7