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

• ChemBase编号: 514680
• 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(CC2)NCCCc2ccncc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCCc1ccncc1
• InChI: InChI=1S/C28H34N4O/c1-21-5-10-27(22(2)20-21)28(33)31-25-6-8-26(9-7-25)32-18-13-24(14-19-32)30-15-3-4-23-11-16-29-17-12-23/h5-12,16-17,20,24,30H,3-4,13-15,18-19H2,1-2H3,(H,31,33)
• InChIKey: AGIJJNSIQMFVEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5159842
• LogD (pH = 7.4): 2.3664997
• Log P: 5.083806
• 摩尔折射率: 138.0706 cm^3
• 极化性: 51.78491 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -6.77
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8