2,4-dimethyl-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 319343
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC(Cc3cnccc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cccnc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C28H34N4O/c1-20-6-11-27(21(2)17-20)28(33)31-24-7-9-26(10-8-24)32-15-12-25(13-16-32)30-22(3)18-23-5-4-14-29-19-23/h4-11,14,17,19,22,25,30H,12-13,15-16,18H2,1-3H3,(H,31,33)
• InChIKey: YLLLFFVHVUYPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.943512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8229434
• LogD (pH = 7.4): 2.4816997
• Log P: 5.0558124
• 摩尔折射率: 137.8884 cm^3
• 极化性: 51.785538 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -6.21
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7