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

• ChemBase编号: 599092
• 分子式: C27H41N5O3
• 平均质量: 483.64614
• 单一同位素质量: 483.3209402
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCC1CN(C(C)C)CCC1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C27H41N5O3/c1-19(2)31-11-7-8-20(17-31)16-28-27(34)23-14-22(30-26(33)21-9-5-4-6-10-21)15-24-25(23)32(18-29-24)12-13-35-3/h14-15,18-21H,4-13,16-17H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: XFNJQCPEWBXRKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.275562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26706928
• LogD (pH = 7.4): 1.1451492
• Log P: 3.1640801
• 摩尔折射率: 140.2867 cm^3
• 极化性: 54.348423 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7