3-{1-[1-(1-ethylpiperidine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 639285
• 分子式: C23H31FN6O2
• 平均质量: 442.5296432
• 单一同位素质量: 442.24925248
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CN(CCC2)CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCN1CCCC(C1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H31FN6O2/c1-2-28-12-4-5-17(16-28)22(31)29-13-9-20(10-14-29)30-21(8-11-25-30)27-23(32)26-19-7-3-6-18(24)15-19/h3,6-8,11,15,17,20H,2,4-5,9-10,12-14,16H2,1H3,(H2,26,27,32)
• InChIKey: RLELGHGPVLYUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(1-ethylpiperidine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(1-ethylpiperidine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-(1-{1-[(1-ethyl-3-piperidinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.345115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2994779
• LogD (pH = 7.4): 0.11809041
• Log P: 2.03155
• 摩尔折射率: 134.4691 cm^3
• 极化性: 45.807224 Å^3
• 极化表面积: 82.5 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -5.38
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4