N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 788239
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: N(C(=O)c1cc2nc[nH]c2cc1)(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H33N5O/c32-26(22-10-11-24-25(14-22)29-19-28-24)31(16-20-6-4-12-27-15-20)18-21-7-5-13-30(17-21)23-8-2-1-3-9-23/h4,6,10-12,14-15,19,21,23H,1-3,5,7-9,13,16-18H2,(H,28,29)
• InChIKey: DWOVJEDIBLEOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.753861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22218265
• LogD (pH = 7.4): 0.8558212
• Log P: 3.2889242
• 摩尔折射率: 127.4805 cm^3
• 极化性: 50.20513 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6