N-methyl-3-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 545771
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C21H28N4O/c1-25(14-20-18-9-2-3-10-19(18)23-24-20)21(26)16-7-4-6-15(12-16)17-8-5-11-22-13-17/h4,6-7,12,17,22H,2-3,5,8-11,13-14H2,1H3,(H,23,24)
• InChIKey: JIQVMYAJZQGDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: N-methyl-3-piperidin-3-yl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.421099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43543565
• LogD (pH = 7.4): 0.3080997
• Log P: 2.7807338
• 摩尔折射率: 105.5653 cm^3
• 极化性: 39.648045 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.76
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4