1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 326347
• 分子式: C27H34FN5O3
• 平均质量: 495.5889632
• 单一同位素质量: 495.26456819
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(CCCN1CCCCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CCCN1CCCCC1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H34FN5O3/c1-31(11-6-14-32-12-4-3-5-13-32)27(35)23-15-22(30-25(34)18-36-2)16-24-26(23)33(19-29-24)17-20-7-9-21(28)10-8-20/h7-10,15-16,19H,3-6,11-14,17-18H2,1-2H3,(H,30,34)
• InChIKey: VYXROBKZDDQAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-methyl-N-[3-(1-piperidinyl)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.374578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68048114
• LogD (pH = 7.4): 0.9084323
• Log P: 2.6409068
• 摩尔折射率: 139.9089 cm^3
• 极化性: 53.278217 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.01
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9