1-(4-fluorophenyl)-3-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 767270
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: C(=O)(Nc1ccc(F)cc1)NCC1CN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H21FN4O/c19-15-4-6-16(7-5-15)22-18(24)21-11-14-8-10-23(12-14)13-17-3-1-2-9-20-17/h1-7,9,14H,8,10-13H2,(H2,21,22,24)
• InChIKey: YGSGJLDOWFPDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(4-fluorophenyl)-3-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(4-fluorophenyl)-N'-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.890619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21783702
• LogD (pH = 7.4): 1.472468
• Log P: 1.9164562
• 摩尔折射率: 92.2136 cm^3
• 极化性: 34.70094 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -1.94
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5