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

• ChemBase编号: 773347
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c([nH]nc2)CCC(NC(=O)c2cc(CC3CCNCC3)ccc2)C1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H26N4O/c25-20(23-18-4-5-19-17(12-18)13-22-24-19)16-3-1-2-15(11-16)10-14-6-8-21-9-7-14/h1-3,11,13-14,18,21H,4-10,12H2,(H,22,24)(H,23,25)
• InChIKey: AZKHSJPHJFMGFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.31353
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0088489
• LogD (pH = 7.4): -0.5518205
• Log P: 2.222832
• 摩尔折射率: 100.7224 cm^3
• 极化性: 37.96516 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.49
• LOG S: -3.79
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4