4-(3-methylpiperidin-1-yl)-3-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamido]benzamide

• ChemBase编号: 528228
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)CCc1[nH]nc2c1CCCC2)C(=O)N
• InChI: InChI=1S/C23H31N5O2/c1-15-5-4-12-28(14-15)21-10-8-16(23(24)30)13-20(21)25-22(29)11-9-19-17-6-2-3-7-18(17)26-27-19/h8,10,13,15H,2-7,9,11-12,14H2,1H3,(H2,24,30)(H,25,29)(H,26,27)
• InChIKey: SMWGHEONYBUZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylpiperidin-1-yl)-3-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamido]benzamide
• IUPAC传统名: 4-(3-methylpiperidin-1-yl)-3-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamido]benzamide
• 别名: 4-(3-methylpiperidin-1-yl)-3-{[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.440208
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.055832
• LogD (pH = 7.4): 3.0583036
• Log P: 3.0583355
• 摩尔折射率: 121.1418 cm^3
• 极化性: 44.22791 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.98
• LOG S: -4.73
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6