N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase编号: 521548
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)CCC=C(C)C
• InChI: InChI=1S/C24H33FN4O/c1-18(2)6-4-7-19(3)17-28-14-11-22(12-15-28)29-23(10-13-26-29)27-24(30)20-8-5-9-21(25)16-20/h5-6,8-10,13,16,19,22H,4,7,11-12,14-15,17H2,1-3H3,(H,27,30)
• InChIKey: VZJKGHNSDRLOOT-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}-3-fluorobenzamide
• IUPAC传统名: N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• 别名: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.0714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2197393
• LogD (pH = 7.4): 2.2958598
• Log P: 4.655807
• 摩尔折射率: 132.9625 cm^3
• 极化性: 45.652992 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: 4.88
• LOG S: -6.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8