[(1-{1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase编号: 735443
• 分子式: C19H26FN7O
• 平均质量: 387.4544432
• 单一同位素质量: 387.21828671
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(C2CN(c3ccc(cc3)F)CC2)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)C1CCN(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN7O/c20-14-1-3-16(4-2-14)26-10-7-18(13-26)25-8-5-17(6-9-25)27-12-15(23-24-27)11-22-19(21)28/h1-4,12,17-18H,5-11,13H2,(H3,21,22,28)
• InChIKey: AEQMBZZJMVTFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC传统名: (1-{1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methylurea
• 别名: N-[(1-{1-[1-(4-fluorophenyl)-3-pyrrolidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.605954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.343291
• LogD (pH = 7.4): -0.6658698
• Log P: 0.7402461
• 摩尔折射率: 116.1418 cm^3
• 极化性: 39.29573 Å^3
• 极化表面积: 92.31 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: 2
• Log P: -0.21
• LOG S: -3.16
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 5