1-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 618703
• 分子式: C24H33FN4O3
• 平均质量: 444.5422232
• 单一同位素质量: 444.25366916
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(N3CCCCC3)(C(=O)N)CC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C24H33FN4O3/c25-20-6-4-5-18(15-20)16-28-17-19(7-8-21(28)30)22(31)27-13-9-24(10-14-27,23(26)32)29-11-2-1-3-12-29/h4-6,15,19H,1-3,7-14,16-17H2,(H2,26,32)
• InChIKey: QDQKAMXFKSNLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[1-(3-fluorobenzyl)-6-oxo-3-piperidinyl]carbonyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.053251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8054144
• LogD (pH = 7.4): -0.03358615
• Log P: 0.7512321
• 摩尔折射率: 119.8258 cm^3
• 极化性: 46.137413 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.77
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5