1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 684062
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H29N5O2/c1-3-14-30-18-20(19(2)28-30)17-29-15-8-7-11-23(29)25(31)27-21-12-13-24(26-16-21)32-22-9-5-4-6-10-22/h3-6,9-10,12-13,16,18,23H,1,7-8,11,14-15,17H2,2H3,(H,27,31)
• InChIKey: XHMJDJYKDSFHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.818446
• LogD (pH = 7.4): 3.9753108
• Log P: 4.0568027
• 摩尔折射率: 137.9049 cm^3
• 极化性: 48.090446 Å^3
• 极化表面积: 72.28 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: 4.66
• LOG S: -5.21
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8