5-cyclohexaneamido-1-(2-methoxyethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 646122
• 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)NCC1CCN(CC1)C(C)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C27H41N5O3/c1-19(2)31-11-9-20(10-12-31)17-28-27(34)23-15-22(30-26(33)21-7-5-4-6-8-21)16-24-25(23)32(18-29-24)13-14-35-3/h15-16,18-21H,4-14,17H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: FDRUNQOJNOZGGK-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-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-N-[(1-isopropylpiperidin-4-yl)methyl]-3-(2-methoxyethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-N-[(1-isopropyl-4-piperidinyl)methyl]-1-(2-methoxyethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2756405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36613268
• LogD (pH = 7.4): 0.86660033
• Log P: 3.1225233
• 摩尔折射率: 140.3855 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: -5.63
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7