1-(2,3-difluoro-6-methoxybenzoyl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 592336
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCC(CC1)C(=O)N1CCCCC1)F)F
• InChI: InChI=1S/C19H24F2N2O3/c1-26-15-6-5-14(20)17(21)16(15)19(25)23-11-7-13(8-12-23)18(24)22-9-3-2-4-10-22/h5-6,13H,2-4,7-12H2,1H3
• InChIKey: VCDXLVVNLAHBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9628564
• LogD (pH = 7.4): 1.9628571
• Log P: 1.9628571
• 摩尔折射率: 93.9653 cm^3
• 极化性: 35.14669 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3