1-(2,3-difluoro-4-methoxybenzoyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 789825
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: c1(C(=O)N2CCC(C(N3CCCC3)C)CC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C19H26F2N2O2/c1-13(22-9-3-4-10-22)14-7-11-23(12-8-14)19(24)15-5-6-16(25-2)18(21)17(15)20/h5-6,13-14H,3-4,7-12H2,1-2H3
• InChIKey: DFRJHGJRBQBTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7789533
• LogD (pH = 7.4): -0.24342363
• Log P: 2.7087502
• 摩尔折射率: 94.0547 cm^3
• 极化性: 35.380917 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4