1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 465728
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C25H29FN4O/c1-3-30-18(2)22(16-27-30)17-29-12-10-19(11-13-29)25(31)28-24-9-5-7-21(15-24)20-6-4-8-23(26)14-20/h4-9,14-16,19H,3,10-13,17H2,1-2H3,(H,28,31)
• InChIKey: NGEKRXMQADAPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4869287
• LogD (pH = 7.4): 3.2592103
• Log P: 4.196212
• 摩尔折射率: 135.4142 cm^3
• 极化性: 47.57804 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5