3-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 502164
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C25H30N4O3/c1-18-14-21(32-2)10-11-22(18)26-24(30)12-9-19-6-5-13-28(15-19)25(31)17-29-16-20-7-3-4-8-23(20)27-29/h3-4,7-8,10-11,14,16,19H,5-6,9,12-13,15,17H2,1-2H3,(H,26,30)
• InChIKey: QHMZSLJPKNAVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(indazol-2-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(2H-indazol-2-ylacetyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4690971
• LogD (pH = 7.4): 3.4691122
• Log P: 3.4691124
• 摩尔折射率: 136.0025 cm^3
• 极化性: 48.61486 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.73
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6