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

• ChemBase编号: 454622
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(CC1)Oc1cnccc1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(CC1)Oc1cccnc1)C)C1CCC1
• InChI: InChI=1S/C26H31N5O4/c1-30-24-21(26(33)31-11-8-19(9-12-31)35-20-7-4-10-27-15-20)13-18(28-23(32)16-34-2)14-22(24)29-25(30)17-5-3-6-17/h4,7,10,13-15,17,19H,3,5-6,8-9,11-12,16H2,1-2H3,(H,28,32)
• InChIKey: ODRRJDKEWUXZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4231772
• LogD (pH = 7.4): 1.6237556
• Log P: 1.6267297
• 摩尔折射率: 132.3216 cm^3
• 极化性: 51.07528 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.79
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6