N-(2-cyclobutyl-7-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-2-methoxyacetamide

• ChemBase编号: 456217
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(C(c3sccc3)O)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(CC1)C(c1cccs1)O)C)C1CCC1
• InChI: InChI=1S/C26H32N4O4S/c1-29-23-19(26(33)30-10-8-16(9-11-30)24(32)21-7-4-12-35-21)13-18(27-22(31)15-34-2)14-20(23)28-25(29)17-5-3-6-17/h4,7,12-14,16-17,24,32H,3,5-6,8-11,15H2,1-2H3,(H,27,31)
• InChIKey: QMLHZEZVZMMLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclobutyl-7-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-2-methoxyacetamide
• IUPAC传统名: N-(2-cyclobutyl-7-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1-methyl-1,3-benzodiazol-5-yl)-2-methoxyacetamide
• 别名: N-[2-cyclobutyl-7-({4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}carbonyl)-1-methyl-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.35845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5326312
• LogD (pH = 7.4): 2.6659455
• Log P: 2.6679728
• 摩尔折射率: 136.2093 cm^3
• 极化性: 52.416985 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -6.35
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6