1-[(2,3-difluorophenyl)methyl]-4-[1-(1H-imidazole-5-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 396934
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: N1(C(=O)c2[nH]cnc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(CC1)C1CCN(C1)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C20H24F2N4O/c21-17-3-1-2-16(19(17)22)11-25-7-4-14(5-8-25)15-6-9-26(12-15)20(27)18-10-23-13-24-18/h1-3,10,13-15H,4-9,11-12H2,(H,23,24)
• InChIKey: MHNGRQPMRUMWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(1H-imidazole-5-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(3H-imidazole-4-carbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(1H-imidazol-5-ylcarbonyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.45702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5101835
• LogD (pH = 7.4): 1.3369093
• Log P: 1.6894857
• 摩尔折射率: 100.4946 cm^3
• 极化性: 37.43059 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.08
• LOG S: -4.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4