N-(1-methylpiperidin-4-yl)-4-oxo-4-phenyl-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 542373
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N(C(=O)CCC(=O)c1ccccc1)(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC(=O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-24-15-11-20(12-16-24)25(17-18-9-13-23-14-10-18)22(27)8-7-21(26)19-5-3-2-4-6-19/h2-6,9-10,13-14,20H,7-8,11-12,15-17H2,1H3
• InChIKey: KWGVXLKEOTVWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-4-oxo-4-phenyl-N-(pyridin-4-ylmethyl)butanamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-4-oxo-4-phenyl-N-(pyridin-4-ylmethyl)butanamide
• 别名: N-(1-methyl-4-piperidinyl)-4-oxo-4-phenyl-N-(4-pyridinylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.940223
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8024169
• LogD (pH = 7.4): 1.0179538
• Log P: 1.5297724
• 摩尔折射率: 106.8765 cm^3
• 极化性: 41.33925 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7