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

• ChemBase编号: 655741
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H30N4O/c1-25(16-21-19-7-3-4-8-20(19)23-24-21)22(27)18-11-9-17(10-12-18)15-26-13-5-2-6-14-26/h9-12H,2-8,13-16H2,1H3,(H,23,24)
• InChIKey: OAEMYTFMOOWBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21746773
• LogD (pH = 7.4): 1.8361564
• Log P: 3.389478
• 摩尔折射率: 110.906 cm^3
• 极化性: 41.566505 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5