N-{2-ethyl-7-[3-(methoxymethyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase编号: 638687
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n1(c2c(C(=O)N3CC(COC)CCC3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1cc(NC(=O)C)cc2c1n(Cc1cccnc1)c(n2)CC
• InChI: InChI=1S/C25H31N5O3/c1-4-23-28-22-12-20(27-17(2)31)11-21(24(22)30(23)15-18-7-5-9-26-13-18)25(32)29-10-6-8-19(14-29)16-33-3/h5,7,9,11-13,19H,4,6,8,10,14-16H2,1-3H3,(H,27,31)
• InChIKey: ILFJUDXMUXBDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-ethyl-7-[3-(methoxymethyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-5-yl}acetamide
• IUPAC传统名: N-{2-ethyl-7-[3-(methoxymethyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)-1,3-benzodiazol-5-yl}acetamide
• 别名: N-[2-ethyl-7-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-1-(3-pyridinylmethyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.592039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4730672
• LogD (pH = 7.4): 1.8072158
• Log P: 1.8126277
• 摩尔折射率: 128.318 cm^3
• 极化性: 49.274925 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.39
• LOG S: -6.12
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5