5-cyclohexaneamido-1-(2-methoxyethyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 496893
• 分子式: C27H41N5O3
• 平均质量: 483.64614
• 单一同位素质量: 483.3209402
• SMILES: c1(C(=O)N(CCCN2CCCCC2)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(CCCN1CCCCC1)C
• InChI: InChI=1S/C27H41N5O3/c1-30(12-9-15-31-13-7-4-8-14-31)27(34)23-18-22(29-26(33)21-10-5-3-6-11-21)19-24-25(23)32(20-28-24)16-17-35-2/h18-21H,3-17H2,1-2H3,(H,29,33)
• InChIKey: RRFHMASDVVXVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-methyl-N-[3-(1-piperidinyl)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2967005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31166154
• LogD (pH = 7.4): 1.2816408
• Log P: 3.01438
• 摩尔折射率: 140.8722 cm^3
• 极化性: 54.3483 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.08
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9