N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 508687
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)C1CCCC1
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)CCC=C(C)C
• InChI: InChI=1S/C23H38N4O/c1-18(2)7-6-8-19(3)17-26-15-12-21(13-16-26)27-22(11-14-24-27)25-23(28)20-9-4-5-10-20/h7,11,14,19-21H,4-6,8-10,12-13,15-17H2,1-3H3,(H,25,28)
• InChIKey: PQQSODSHSPUXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8916488
• LogD (pH = 7.4): 1.9669538
• Log P: 4.327864
• 摩尔折射率: 128.6768 cm^3
• 极化性: 44.919647 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -6.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8