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

• ChemBase编号: 408102
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)CCC=C(C)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)5-4-6-19(3)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h5,7-9,12,15,19,21H,4,6,10-11,13-14,16-17H2,1-3H3,(H,27,30)
• InChIKey: TTWDEIYULUKQGR-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}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7002704
• LogD (pH = 7.4): 1.7763886
• Log P: 4.1363387
• 摩尔折射率: 138.513 cm^3
• 极化性: 48.466885 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.94
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8