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

• ChemBase编号: 382902
• 分子式: C25H29FN4O4
• 平均质量: 468.5205632
• 单一同位素质量: 468.21728365
• SMILES: c1(C(=O)N2C(COC)CCCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1cc(NC(=O)COC)cc2c1n(cn2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O4/c1-33-14-20-5-3-4-10-30(20)25(32)21-11-19(28-23(31)15-34-2)12-22-24(21)29(16-27-22)13-17-6-8-18(26)9-7-17/h6-9,11-12,16,20H,3-5,10,13-15H2,1-2H3,(H,28,31)
• InChIKey: XPVHGUUTYDDVNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5129647
• LogD (pH = 7.4): 2.574233
• Log P: 2.575094
• 摩尔折射率: 127.7381 cm^3
• 极化性: 48.783043 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.17
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6